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

• ChemBase ID: 204627
• Molecular Formular: C14H13N3O2
• Molecular Mass: 255.27192
• Monoisotopic Mass: 255.10077667
• SMILES: N12[C@H](C(=O)NCC2=O)Cc2c([nH]c3c2cccc3)C1
• Canonical SMILES: O=C1NCC(=O)N2[C@H]1Cc1c(C2)[nH]c2c1cccc2
• InChI: InChI=1S/C14H13N3O2/c18-13-6-15-14(19)12-5-9-8-3-1-2-4-10(8)16-11(9)7-17(12)13/h1-4,12,16H,5-7H2,(H,15,19)/t12-/m0/s1
• InChIKey: NPVXGSMQZSCDQO-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-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)-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: 164260537
• PubChem CID: 1769218

CALCULATED PROPERTIES

• Acid pKa: 11.513693
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.008190242
• LogD (pH = 7.4): 0.008161001
• Log P: 0.008190614
• Molar Refractivity: 69.1352 cm^3
• Polarizability: 27.530375 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds