1,10-diazatetracyclo[9.7.0.03,8.012,17]octadeca-3(8),4,6,10,12(17),13,15-heptaen-9-imine hydrochloride

• ChemBase ID: 180577
• Molecular Formular: C16H14ClN3
• Molecular Mass: 283.75546
• Monoisotopic Mass: 283.08762514
• SMILES: N1=C2N(Cc3c2cccc3)Cc2c(C1=N)cccc2.Cl
• Canonical SMILES: N=C1N=C2N(Cc3c1cccc3)Cc1c2cccc1.Cl
• InChI: InChI=1S/C16H13N3.ClH/c17-15-13-7-3-1-5-11(13)9-19-10-12-6-2-4-8-14(12)16(19)18-15;/h1-8,17H,9-10H2;1H
• InChIKey: OSCVDIVAFFXCSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,10-diazatetracyclo[9.7.0.0^3,^8.0^1^2,^1^7]octadeca-3(8),4,6,10,12(17),13,15-heptaen-9-imine hydrochloride
• IUPAC Traditional name: 1,10-diazatetracyclo[9.7.0.0^3,^8.0^1^2,^1^7]octadeca-3(8),4,6,10,12(17),13,15-heptaen-9-imine hydrochloride

Database IDs

• PubChem SID: 164236487
• PubChem CID: 44725788

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5558726
• LogD (pH = 7.4): 2.3715637
• Log P: 2.4053953
• Molar Refractivity: 87.2025 cm^3
• Polarizability: 28.4002 Å^3
• Polar Surface Area: 39.45 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds