(14Z)-14-(hydroxyimino)-8-oxa-12-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,15-hexaen-13-one

• ChemBase ID: 185512
• Molecular Formular: C14H8N2O3
• Molecular Mass: 252.22492
• Monoisotopic Mass: 252.05349213
• SMILES: C\1(=N\O)/c2c(NC1=O)cc1c(c2)c2c(o1)cccc2
• Canonical SMILES: O/N=C/1\C(=O)Nc2c1cc1c(c2)oc2c1cccc2
• InChI: InChI=1S/C14H8N2O3/c17-14-13(16-18)9-5-8-7-3-1-2-4-11(7)19-12(8)6-10(9)15-14/h1-6,18H,(H,15,16,17)
• InChIKey: RXRWHZUDKAXLEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (14Z)-14-(hydroxyimino)-8-oxa-12-azatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2(7),3,5,10,15-hexaen-13-one
• IUPAC Traditional name: (14Z)-14-(hydroxyimino)-8-oxa-12-azatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2(7),3,5,10,15-hexaen-13-one

Database IDs

• PubChem SID: 164241422
• PubChem CID: 5420913

CALCULATED PROPERTIES

• Acid pKa: 6.067595
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0354943
• LogD (pH = 7.4): 0.8245413
• Log P: 2.1390247
• Molar Refractivity: 69.4655 cm^3
• Polarizability: 27.776962 Å^3
• Polar Surface Area: 74.83 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Syn-anti isomers, Tautomers
• Classification: Derivatives & analogs of Natural Compounds