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HTX : Summary
Code
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HTX
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One-letter code
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X
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Molecule name
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heptan-2-one
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Synonyms
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2-heptanone
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Systematic names
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Formula
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C7 H14 O
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Formal charge
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0
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Molecular weight
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114.185 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.352 |
CCCCCC(C)=O |
SMILES
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OpenEye OEToolkits |
1.7.0 |
CCCCCC(=O)C |
Canonical SMILES
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CACTVS |
3.352 |
CCCCCC(C)=O |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.0 |
CCCCCC(=O)C |
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IUPAC InChI | InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3 |
IUPAC InChI key | CATSNJVOTSVZJV-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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22 (8 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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2009-11-05
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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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