(8S)-6-amino-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 196859
• Molecular Formular: C14H14N4O2
• Molecular Mass: 270.28656
• Monoisotopic Mass: 270.11167571
• SMILES: N12[C@H](C(=O)N(CC1=O)N)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: NN1CC(=O)N2[C@H](C1=O)Cc1c(C2)[nH]c2c1cccc2
• InChI: InChI=1S/C14H14N4O2/c15-18-7-13(19)17-6-11-9(5-12(17)14(18)20)8-3-1-2-4-10(8)16-11/h1-4,12,16H,5-7,15H2/t12-/m0/s1
• InChIKey: BCQQLTGEGWIIEP-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-amino-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC Traditional name: (8S)-6-amino-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

Database IDs

• PubChem SID: 164252769
• PubChem CID: 907409

CALCULATED PROPERTIES

• Acid pKa: 15.349497
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.28927222
• LogD (pH = 7.4): -0.28829753
• Log P: -0.28828508
• Molar Refractivity: 73.6193 cm^3
• Polarizability: 28.958504 Å^3
• Polar Surface Area: 82.43 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds