2-[(15S)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]acetic acid

• ChemBase ID: 193343
• Molecular Formular: C15H13N3O4
• Molecular Mass: 299.28142
• Monoisotopic Mass: 299.09060591
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c([nH]c3c1cccc3)C2)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)[C@H]2N(C1=O)Cc1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C15H13N3O4/c19-13(20)7-18-14(21)12-5-9-8-3-1-2-4-10(8)16-11(9)6-17(12)15(18)22/h1-4,12,16H,5-7H2,(H,19,20)/t12-/m0/s1
• InChIKey: WTUMXTQYVLSKAV-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(15S)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]acetic acid
• IUPAC Traditional name: [(15S)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]acetic acid

Database IDs

• PubChem SID: 164249253
• PubChem CID: 1795899

CALCULATED PROPERTIES

• Acid pKa: 3.6530156
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3739928
• LogD (pH = 7.4): -2.8535998
• Log P: 0.470196
• Molar Refractivity: 75.5556 cm^3
• Polarizability: 29.92566 Å^3
• Polar Surface Area: 93.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds