18-(4-chlorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylic acid

• ChemBase ID: 189200
• Molecular Formular: C25H22ClNO2
• Molecular Mass: 403.90068
• Monoisotopic Mass: 403.13390663
• SMILES: N12c3c(C4C(C1c1ccc(cc1)Cl)CC=C4)cc(cc3C1C(C2)CC=C1)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)C1C2CC=CC2c2c3N1CC1CC=CC1c3cc(c2)C(=O)O
• InChI: InChI=1S/C25H22ClNO2/c26-17-9-7-14(8-10-17)23-20-6-2-5-19(20)22-12-16(25(28)29)11-21-18-4-1-3-15(18)13-27(23)24(21)22/h1-2,4-5,7-12,15,18-20,23H,3,6,13H2,(H,28,29)
• InChIKey: CJDVXNWSHASYPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 18-(4-chlorophenyl)-1-azapentacyclo[10.6.1.0^3,^7.0^8,^1^9.0^1^3,^1^7]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylic acid
• IUPAC Traditional name: 18-(4-chlorophenyl)-1-azapentacyclo[10.6.1.0^3,^7.0^8,^1^9.0^1^3,^1^7]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylic acid

Database IDs

• PubChem SID: 164245110
• PubChem CID: 2865214

CALCULATED PROPERTIES

• Acid pKa: 4.628529
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.7121124
• LogD (pH = 7.4): 2.9351623
• Log P: 5.637898
• Molar Refractivity: 118.5228 cm^3
• Polarizability: 43.93453 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds