(8S)-6-(2-hydroxyethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 193051
• Molecular Formular: C16H17N3O3
• Molecular Mass: 299.32448
• Monoisotopic Mass: 299.12699142
• SMILES: N12[C@H](C(=O)N(CC1=O)CCO)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: OCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2)[nH]c2c1cccc2
• InChI: InChI=1S/C16H17N3O3/c20-6-5-18-9-15(21)19-8-13-11(7-14(19)16(18)22)10-3-1-2-4-12(10)17-13/h1-4,14,17,20H,5-9H2/t14-/m0/s1
• InChIKey: FOBXGMXGWXTHTM-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(2-hydroxyethyl)-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-(2-hydroxyethyl)-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: 164248961
• PubChem CID: 906411

CALCULATED PROPERTIES

• Acid pKa: 15.151615
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.45823532
• LogD (pH = 7.4): -0.45823535
• Log P: -0.45823532
• Molar Refractivity: 80.3242 cm^3
• Polarizability: 31.838337 Å^3
• Polar Surface Area: 76.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds