3-({pentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,8,10,12,14,16,19-decaen-6-yl}carbamoyl)propanoic acid

• ChemBase ID: 160482
• Molecular Formular: C24H17NO3
• Molecular Mass: 367.39668
• Monoisotopic Mass: 367.12084341
• SMILES: c1cc(c2c(c1)c1c3c(c2)ccc2c3c(cc1)ccc2)NC(=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCC(=O)Nc1cccc2c1cc1ccc3c4c1c2ccc4ccc3
• InChI: InChI=1S/C24H17NO3/c26-21(11-12-22(27)28)25-20-6-2-5-17-18-10-9-15-4-1-3-14-7-8-16(13-19(17)20)24(18)23(14)15/h1-10,13H,11-12H2,(H,25,26)(H,27,28)
• InChIKey: MSMUODXDXXPYJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({pentacyclo[10.6.2.0^2,^7.0^9,^1^9.0^1^6,^2^0]icosa-1(18),2,4,6,8,10,12,14,16,19-decaen-6-yl}carbamoyl)propanoic acid
• IUPAC Traditional name: 3-({pentacyclo[10.6.2.0^2,^7.0^9,^1^9.0^1^6,^2^0]icosa-1(18),2,4,6,8,10,12,14,16,19-decaen-6-yl}carbamoyl)propanoic acid
• Synonyms: 4-(Benzo[a]pyren-7-ylamino)-4-oxo-butanoic Acid; 7-Aminosuccinylbenzo[a]pyrene

Database IDs

• CAS Number: 1076198-86-1
• PubChem SID: 162254617
• PubChem CID: 29971957

CALCULATED PROPERTIES

• Acid pKa: 4.5752826
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3635354
• LogD (pH = 7.4): 1.5888329
• Log P: 4.3359776
• Molar Refractivity: 108.9291 cm^3
• Polarizability: 46.216316 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; THF
• Apperance: Yellowish-Green Solid
• Melting Point: 206-208°C