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9E9 : Summary
Code
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9E9
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One-letter code
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X
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Molecule name
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5-chloro thiophene-2-carboxylic acid
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Synonyms
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5-chloranylthiophene-2-carboxylic acid
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Systematic names
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Formula
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C5 H3 Cl O2 S
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Formal charge
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0
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Molecular weight
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162.594 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
OC(=O)c1sc(Cl)cc1 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
c1cc(sc1C(=O)O)Cl |
Canonical SMILES
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CACTVS |
3.385 |
OC(=O)c1sc(Cl)cc1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
c1cc(sc1C(=O)O)Cl |
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IUPAC InChI | InChI=1S/C5H3ClO2S/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H,7,8) |
IUPAC InChI key | QZLSBOVWPHXCLT-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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12 (9 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2018-03-21
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Last modified at
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2021-03-01
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Status
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Released
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Obsoleted
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Not Assigned
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