4-(hydroxymethyl)-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one

• ChemBase ID: 170840
• Molecular Formular: C15H10N2O2
• Molecular Mass: 250.2521
• Monoisotopic Mass: 250.07422757
• SMILES: c1ccc2c3c1[nH]nc3c1c(c2=O)ccc(c1)CO
• Canonical SMILES: OCc1ccc2c(c1)c1n[nH]c3c1c(c2=O)ccc3
• InChI: InChI=1S/C15H10N2O2/c18-7-8-4-5-9-11(6-8)14-13-10(15(9)19)2-1-3-12(13)16-17-14/h1-6,18H,7H2,(H,16,17)
• InChIKey: IQLVKTRJFRLJGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)-14,15-diazatetracyclo[7.6.1.0^2,^7.0^1^3,^1^6]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one
• IUPAC Traditional name: 4-(hydroxymethyl)-14,15-diazatetracyclo[7.6.1.0^2,^7.0^1^3,^1^6]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one
• Synonyms: 9-(Hydroxymethyl)-dibenz[cd,g]indazol-6(2H)-one; 9-Hydroxymethyl-2H-dibenzo[cd,g]indazole-6-one

Database IDs

• CAS Number: 1076198-26-9
• PubChem SID: 164226750
• PubChem CID: 29981736

CALCULATED PROPERTIES

• Acid pKa: 12.750199
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.048137
• LogD (pH = 7.4): 2.0481389
• Log P: 2.0481408
• Molar Refractivity: 72.1707 cm^3
• Polarizability: 29.435497 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true