4-hydrazinyl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene

• ChemBase ID: 309856
• Molecular Formular: C13H14N4
• Molecular Mass: 226.27706
• Monoisotopic Mass: 226.12184647
• SMILES: c12nc(ncc2CCCc2c1cccc2)NN
• Canonical SMILES: NNc1ncc2c(n1)c1ccccc1CCC2
• InChI: InChI=1S/C13H14N4/c14-17-13-15-8-10-6-3-5-9-4-1-2-7-11(9)12(10)16-13/h1-2,4,7-8H,3,5-6,14H2,(H,15,16,17)
• InChIKey: NPWSSYMZGXUKCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydrazinyl-3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2,4,6,12,14-hexaene
• IUPAC Traditional name: 4-hydrazinyl-3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2,4,6,12,14-hexaene
• Synonyms: 2-hydrazino-6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidine

Database IDs

• MDL Number: MFCD22575210

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8921366
• LogD (pH = 7.4): 3.1561272
• Log P: 3.1609254
• Molar Refractivity: 70.0204 cm^3
• Polarizability: 26.723354 Å^3
• Polar Surface Area: 63.83 Å^2