(2Z)-2-{[(8S)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]imino}acetic acid

• ChemBase ID: 198581
• Molecular Formular: C16H14N4O4
• Molecular Mass: 326.30676
• Monoisotopic Mass: 326.10150495
• SMILES: N12[C@H](C(=O)N(CC1=O)/N=C\C(=O)O)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: OC(=O)/C=N\N1CC(=O)N2[C@H](C1=O)Cc1c(C2)[nH]c2c1cccc2
• InChI: InChI=1S/C16H14N4O4/c21-14-8-20(17-6-15(22)23)16(24)13-5-10-9-3-1-2-4-11(9)18-12(10)7-19(13)14/h1-4,6,13,18H,5,7-8H2,(H,22,23)/b17-6-/t13-/m0/s1
• InChIKey: GFQPNHLYABUHBF-YVTAIUNXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-{[(8S)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraen-6-yl]imino}acetic acid
• IUPAC Traditional name: (2Z)-{[(8S)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraen-6-yl]imino}acetic acid

Database IDs

• PubChem SID: 164254491
• PubChem CID: 5417120

CALCULATED PROPERTIES

• Acid pKa: 3.024257
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1124034
• LogD (pH = 7.4): -3.143625
• Log P: 0.32801604
• Molar Refractivity: 83.0923 cm^3
• Polarizability: 32.50295 Å^3
• Polar Surface Area: 106.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds