3-[(Z)-N'-hydroxycarbamimidoyl]benzoic acid

• ChemBase ID: 101793
• Molecular Formular: C8H8N2O3
• Molecular Mass: 180.16072
• Monoisotopic Mass: 180.05349213
• SMILES: C(=N\O)(/c1cc(C(=O)O)ccc1)\N
• Canonical SMILES: O/N=C(/c1cccc(c1)C(=O)O)\N
• InChI: InChI=1S/C8H8N2O3/c9-7(10-13)5-2-1-3-6(4-5)8(11)12/h1-4,13H,(H2,9,10)(H,11,12)
• InChIKey: LJCLPFBIVUPTAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(Z)-N'-hydroxycarbamimidoyl]benzoic acid
• IUPAC Traditional name: 3-[(Z)-N'-hydroxycarbamimidoyl]benzoic acid
• Synonyms: 3-[(Z)-amino(hydroxyimino)methyl]benzoic acid

Database IDs

• CAS Number: 199447-10-4
• MDL Number: MFCD02083499
• PubChem SID: 162088548
• PubChem CID: 9603503

CALCULATED PROPERTIES

• Acid pKa: 3.136235
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.0463622
• LogD (pH = 7.4): -2.590137
• Log P: -0.57572305
• Molar Refractivity: 46.3364 cm^3
• Polarizability: 17.10324 Å^3
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 90%