{[(3Z)-4-oxo-16-oxa-5-azatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),7,10(15),11,13-hexaen-3-ylidene]amino}urea

• ChemBase ID: 188017
• Molecular Formular: C15H10N4O3
• Molecular Mass: 294.2649
• Monoisotopic Mass: 294.0752902
• SMILES: c12/C(=N/NC(=O)N)/C(=O)Nc2ccc2c1oc1c2cccc1
• Canonical SMILES: NC(=O)N/N=C/1\C(=O)Nc2c1c1oc3c(c1cc2)cccc3
• InChI: InChI=1S/C15H10N4O3/c16-15(21)19-18-12-11-9(17-14(12)20)6-5-8-7-3-1-2-4-10(7)22-13(8)11/h1-6H,(H3,16,19,21)(H,17,18,20)
• InChIKey: UUQSJDOCADLXKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(3Z)-4-oxo-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-3-ylidene]amino}urea
• IUPAC Traditional name: [(3Z)-4-oxo-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-3-ylidene]aminourea

Database IDs

• PubChem SID: 164243927
• PubChem CID: 5421961

CALCULATED PROPERTIES

• Acid pKa: 9.763831
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.219189
• LogD (pH = 7.4): 1.2174319
• Log P: 1.2192115
• Molar Refractivity: 79.2435 cm^3
• Polarizability: 31.269102 Å^3
• Polar Surface Area: 109.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds