Geometry & MOs

Info

ID:	61454
PubChem CID:	26709529
Reduced:	N2O4C27H31 (1)
Stoich.:	A2B4C27D31 (1)
Weight, g/mol:	461.24269
ΔH_f, kcal/mol:	-103.88
Dipole, Da:	6.88
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.998764
Charge, e:	0

Chem-info

IUPAC name:

4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide

Drug info:

PubChemData

Smile

C1CC[NH+](CC1)CC2=CC=C(C=C2)CNC(=O)COC3=CC4=C(C=C3)C5=C(CCC5)C(=O)O4

DOS

IR

Vibrations