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- ChemComp-NPO: P-NITROPHENOL -

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Basic information

EntryDatabase: PDB chemical components / ID: NPO
NameName: P-nitrophenol

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Chemical information

Composition
Formula: C6H5NO3 / Number of atoms: 15 / Formula weight: 139.109 / Formal charge: 0
Others

1yek

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NPO / Model coordinates PDB-ID: 1YEK
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Modify leaving atom flagAug 23, 2016
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / HMDB / KEGG_Ligand / Metabolights / NMRShiftDB / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=[N+]([O-])c1ccc(O)cc1
CACTVS 3.341Oc1ccc(cc1)[N+]([O-])=O
OpenEye OEToolkits 1.5.0c1cc(ccc1[N+](=O)[O-])O

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SMILES CANONICAL

CACTVS 3.341Oc1ccc(cc1)[N+]([O-])=O
OpenEye OEToolkits 1.5.0c1cc(ccc1[N+](=O)[O-])O

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InChI

InChI 1.03InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H

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InChIKey

InChI 1.03BTJIUGUIPKRLHP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-nitrophenol
OpenEye OEToolkits 1.5.04-nitrophenol

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