(2Z)-3-(2,3-dihydro-1H-indol-7-yl)-2-(phosphonomethyl)prop-2-enoic acid

• ChemBase ID: 220640
• Molecular Formular: C12H14NO5P
• Molecular Mass: 283.217021
• Monoisotopic Mass: 283.06095918
• SMILES: C(=C\c1c2NCCc2ccc1)(/C(=O)O)\CP(=O)(O)O
• Canonical SMILES: OC(=O)/C(=C/c1cccc2c1NCC2)/CP(=O)(O)O
• InChI: InChI=1S/C12H14NO5P/c14-12(15)10(7-19(16,17)18)6-9-3-1-2-8-4-5-13-11(8)9/h1-3,6,13H,4-5,7H2,(H,14,15)(H2,16,17,18)/b10-6+
• InChIKey: HHUQVUAPLRCDPG-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-(2,3-dihydro-1H-indol-7-yl)-2-(phosphonomethyl)prop-2-enoic acid
• IUPAC Traditional name: (2Z)-3-(2,3-dihydro-1H-indol-7-yl)-2-(phosphonomethyl)prop-2-enoic acid

Database IDs

• PubChem SID: 164276550
• PubChem CID: 29147005

CALCULATED PROPERTIES

• Acid pKa: 1.7148563
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.9499245
• LogD (pH = 7.4): -5.0190544
• Log P: -0.84302133
• Molar Refractivity: 71.7356 cm^3
• Polarizability: 26.357851 Å^3
• Polar Surface Area: 106.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds