Geometry & MOs

Info

ID:	167181
PubChem CID:	74791801
Reduced:	N2O6C27H35 (1)
Stoich.:	A2B6C27D35 (1)
Weight, g/mol:	422.150954
ΔH_f, kcal/mol:	-199.93
Dipole, Da:	3.93
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.765633
Charge, e:	0

Chem-info

IUPAC name:

5-(2-chlorophenyl)-2-(4-methylphenyl)-N-(2-oxoazepan-3-yl)pyrazole-3-carboxamide

Drug info:

PubChemData

Smile

CC(CC1=CC2=C(C=C1)OCO2)C[NH+]3CCC4=C(C(=CC(=O)N4CC3)OC5CCCC5)C(=O)OC

DOS

IR

Vibrations