(3Z)-3-hydrazinylidene-16-oxa-5-azatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),7,10(15),11,13-hexaen-4-one

• ChemBase ID: 192587
• Molecular Formular: C14H9N3O2
• Molecular Mass: 251.24016
• Monoisotopic Mass: 251.06947654
• SMILES: c12/C(=N/N)/C(=O)Nc2ccc2c1oc1c2cccc1
• Canonical SMILES: N/N=C/1\C(=O)Nc2c1c1oc3c(c1cc2)cccc3
• InChI: InChI=1S/C14H9N3O2/c15-17-12-11-9(16-14(12)18)6-5-8-7-3-1-2-4-10(7)19-13(8)11/h1-6H,15H2,(H,16,17,18)
• InChIKey: GMMBSQFFQPSQIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-3-hydrazinylidene-16-oxa-5-azatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),2(6),7,10(15),11,13-hexaen-4-one
• IUPAC Traditional name: (3Z)-3-hydrazinylidene-16-oxa-5-azatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),2(6),7,10(15),11,13-hexaen-4-one

Database IDs

• PubChem SID: 164248497
• PubChem CID: 5417022

CALCULATED PROPERTIES

• Acid pKa: 9.779545
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8457072
• LogD (pH = 7.4): 1.8440124
• Log P: 1.8457307
• Molar Refractivity: 72.185 cm^3
• Polarizability: 28.534386 Å^3
• Polar Surface Area: 80.62 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds