1-carbamoyl-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid

• ChemBase ID: 190578
• Molecular Formular: C14H14N2O3
• Molecular Mass: 258.27256
• Monoisotopic Mass: 258.10044232
• SMILES: c12[nH]c3c(C(=O)O)cccc3c1CCCC2C(=O)N
• Canonical SMILES: NC(=O)C1CCCc2c1[nH]c1c2cccc1C(=O)O
• InChI: InChI=1S/C14H14N2O3/c15-13(17)9-5-1-3-7-8-4-2-6-10(14(18)19)12(8)16-11(7)9/h2,4,6,9,16H,1,3,5H2,(H2,15,17)(H,18,19)
• InChIKey: LATKPJLZFSPXHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-carbamoyl-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid
• IUPAC Traditional name: 8-carbamoyl-6,7,8,9-tetrahydro-5H-carbazole-1-carboxylic acid

Database IDs

• PubChem SID: 164246488
• PubChem CID: 3625178

CALCULATED PROPERTIES

• Acid pKa: 3.0958586
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.8568223
• LogD (pH = 7.4): -1.9443961
• Log P: 1.517648
• Molar Refractivity: 69.8225 cm^3
• Polarizability: 27.4676 Å^3
• Polar Surface Area: 96.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds