1-amino-5-phosphono-2,3-dihydro-1H-indene-1-carboxylic acid

• ChemBase ID: 125898
• Molecular Formular: C10H12NO5P
• Molecular Mass: 257.179741
• Monoisotopic Mass: 257.04530912
• SMILES: O=P(O)(O)c1cc2c(cc1)C(CC2)(N)C(=O)O
• Canonical SMILES: OC(=O)C1(N)CCc2c1ccc(c2)P(=O)(O)O
• InChI: InChI=1S/C10H12NO5P/c11-10(9(12)13)4-3-6-5-7(17(14,15)16)1-2-8(6)10/h1-2,5H,3-4,11H2,(H,12,13)(H2,14,15,16)
• InChIKey: ZNQZXIHSJUDIKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-5-phosphono-2,3-dihydro-1H-indene-1-carboxylic acid
• IUPAC Traditional name: apica (drug)
• Synonyms: APICA (drug)

Database IDs

• PubChem SID: 162220242
• PubChem CID: 4694355
• CHEMBL: 277961
• Chemspider ID: 3881975
• Wikipedia Title: APICA_(drug)

CALCULATED PROPERTIES

• Acid pKa: 1.2610825
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -5.1686153
• LogD (pH = 7.4): -5.976685
• Log P: -2.3407521
• Molar Refractivity: 59.425 cm^3
• Polarizability: 23.298811 Å^3
• Polar Surface Area: 120.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true