Geometry & MOs

Info

ID:	163557
PubChem CID:	58034553
Reduced:	ON5H11C17 (1)
Stoich.:	AB5C11D17 (1)
Weight, g/mol:	539.13207
ΔH_f, kcal/mol:	120.08
Dipole, Da:	2.77
IP(EA), eV:	-8.92(-1.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-amino-3-[4-(5-bromo-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-1-cyclopropylcyclobutan-1-ol

Drug info:

PubChemData

Smile

CC1=C(C2=NC=C3C=C(C(=O)N=C3N2N1)C4=CC=CC=C4)C#N

DOS

IR

Vibrations