(3Z)-3-[(4-hydroxyphenyl)imino]-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 3307
• Molecular Formular: C14H10N2O2
• Molecular Mass: 238.2414
• Monoisotopic Mass: 238.07422757
• SMILES: c1c2c(NC(=O)/C/2=N\c2ccc(cc2)O)ccc1
• Canonical SMILES: Oc1ccc(cc1)/N=C/1\C(=O)Nc2c1cccc2
• InChI: InChI=1S/C14H10N2O2/c17-10-7-5-9(6-8-10)15-13-11-3-1-2-4-12(11)16-14(13)18/h1-8,17H,(H,15,16,18)
• InChIKey: ZJASRZFZRYISET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-3-[(4-hydroxyphenyl)imino]-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: (3Z)-3-[(4-hydroxyphenyl)imino]-1H-indol-2-one
• Synonyms: (3e)-3-[(4-Hydroxyphenyl)Imino]-1h-Indol-2(3h)-One

Database IDs

• PubChem SID: 46509196; 160966749
• PubChem CID: 611002

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.642507
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.809426
• LogD (pH = 7.4): 2.7857187
• Log P: 2.8097367
• Molar Refractivity: 71.2015 cm^3
• Polarizability: 25.362982 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.36
• LOG S: -3.03
• Solubility (Water): 2.22e-01 g/l

DETAILS

DrugBank - DB03650

Drug information: experimental