Geometry & MOs

Info

ID:	139343
PubChem CID:	52513700
Reduced:	O2N4C21H27 (1)
Stoich.:	A2B4C21D27 (1)
Weight, g/mol:	366.124739
ΔH_f, kcal/mol:	-33.27
Dipole, Da:	3.74
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.050844
Charge, e:	0

Chem-info

IUPAC name:

(1R,2R)-2-(3-chlorophenyl)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]cyclopropane-1-carboxamide

Drug info:

PubChemData

Smile

CC1=CC2=[N+](C=C1)C=C(N2)CNC(=O)N[C@@H](C3=CC=C(C=C3)OC)C(C)C

DOS

IR

Vibrations