Geometry & MOs

Info

ID:	138581
PubChem CID:	52388454
Reduced:	N3O3C22H28 (1)
Stoich.:	A3B3C22D28 (1)
Weight, g/mol:	377.185175
ΔH_f, kcal/mol:	-82.24
Dipole, Da:	4.63
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.358687
Charge, e:	0

Chem-info

IUPAC name:

N-[(1R)-1-phenyl-3-(1,2,4-triazol-1-yl)propyl]-3-(propanoylamino)benzamide

Drug info:

PubChemData

Smile

C[C@H]1CCCC[NH+]1CC(=O)NC2=CC(=C(C=C2)OC)NC(=O)C3=CC=CC=C3

DOS

IR

Vibrations