Geometry & MOs

Info

ID:	135122
PubChem CID:	51817168
Reduced:	ClN2O2C19H27 (1)
Stoich.:	AB2C2D19E27 (1)
Weight, g/mol:	425.231456
ΔH_f, kcal/mol:	-97.0
Dipole, Da:	4.89
IP(EA), eV:	-9.28(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(1R)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-4-nitro-N-propylbenzamide

Drug info:

PubChemData

Smile

CCCN([C@@H](/C=C/C)C(=O)NC(C)(C)C)C(=O)C1=CC=CC=C1Cl

DOS

IR

Vibrations