2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-yl]acetic acid

• ChemBase ID: 120312
• Molecular Formular: C14H14N2O4
• Molecular Mass: 274.27196
• Monoisotopic Mass: 274.09535694
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)CCC2)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)[C@@H]2CCCN2C(=O)c2c1cccc2
• InChI: InChI=1S/C14H14N2O4/c17-12(18)8-16-10-5-2-1-4-9(10)13(19)15-7-3-6-11(15)14(16)20/h1-2,4-5,11H,3,6-8H2,(H,17,18)/t11-/m0/s1
• InChIKey: FLIIRAIAYMHVAC-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]acetic acid
• IUPAC Traditional name: [(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]acetic acid
• Synonyms: (S)-2-(5,11-dioxo-2,3,11,11a-tetrahydro-1H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-10(5H)-yl)acetic acid

Database IDs

• PubChem SID: 162214665
• PubChem CID: 24704599

CALCULATED PROPERTIES

• Acid pKa: 3.6577013
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6695944
• LogD (pH = 7.4): -3.1519463
• Log P: 0.17008077
• Molar Refractivity: 69.7205 cm^3
• Polarizability: 26.398039 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds