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I1E : Summary
Code
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I1E
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One-letter code
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X
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Molecule name
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1-phenylpropan-1-one
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Systematic names
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Formula
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C9 H10 O
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Formal charge
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0
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Molecular weight
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134.175 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(c1ccccc1)CC |
SMILES
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CACTVS |
3.370 |
CCC(=O)c1ccccc1 |
SMILES
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OpenEye OEToolkits |
1.7.2 |
CCC(=O)c1ccccc1 |
Canonical SMILES
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CACTVS |
3.370 |
CCC(=O)c1ccccc1 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.2 |
CCC(=O)c1ccccc1 |
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IUPAC InChI | InChI=1S/C9H10O/c1-2-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3 |
IUPAC InChI key | KRIOVPPHQSLHCZ-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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20 (10 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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2011-07-26
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Last modified at
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2021-03-13
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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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