10,13-dioxa-4,5,6-triazatricyclo[7.4.0.03,7]trideca-1(9),2,4,7-tetraene

• ChemBase ID: 308805
• Molecular Formular: C8H7N3O2
• Molecular Mass: 177.16008
• Monoisotopic Mass: 177.05382648
• SMILES: n1nc2c([nH]1)cc1c(c2)OCCO1
• Canonical SMILES: C1COc2c(O1)cc1c(c2)nn[nH]1
• InChI: InChI=1S/C8H7N3O2/c1-2-13-8-4-6-5(9-11-10-6)3-7(8)12-1/h3-4H,1-2H2,(H,9,10,11)
• InChIKey: NAMMFDOALFUXLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10,13-dioxa-4,5,6-triazatricyclo[7.4.0.0^3,^7]trideca-1(9),2,4,7-tetraene
• IUPAC Traditional name: 10,13-dioxa-4,5,6-triazatricyclo[7.4.0.0^3,^7]trideca-1(9),2,4,7-tetraene
• Synonyms: 6,7-dihydro-1H-[1,4]dioxino[2,3-f][1,2,3]benzotriazole

Database IDs

• CAS Number: 1185320-30-2
• MDL Number: MFCD12827491

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8142081
• LogD (pH = 7.4): 0.8006945
• Log P: 0.8144147
• Molar Refractivity: 45.0155 cm^3
• Polarizability: 18.080389 Å^3
• Polar Surface Area: 60.03 Å^2