Geometry & MOs

Info

ID:	135110
PubChem CID:	51815131
Reduced:	N3O3C21H31 (1)
Stoich.:	A3B3C21D31 (1)
Weight, g/mol:	525.156971
ΔH_f, kcal/mol:	-119.84
Dipole, Da:	1.99
IP(EA), eV:	-9.69(-0.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(1S)-1-(4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylmethylamino]-2-oxoethyl]-3-nitro-N-propylbenzamide

Drug info:

PubChemData

Smile

CCCCNC(=O)[C@@H](/C=C/C)N(CCC)C(=O)CNC(=O)C1=CC=CC=C1

DOS

IR

Vibrations