Geometry & MOs

Info

ID:	141304
PubChem CID:	52856796
Reduced:	O3N4C25H33 (1)
Stoich.:	A3B4C25D33 (1)
Weight, g/mol:	346.075406
ΔH_f, kcal/mol:	8.61
Dipole, Da:	33.43
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.964233
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-chloro-4-[2-[cyclopropyl(methyl)amino]ethylsulfamoyl]benzoate

Drug info:

PubChemData

Smile

CC1=C(C=CC=C1[N+](=O)[O-])NC(=O)CCN2CCC[C@H]2[C@@H]3CCC[NH+]3CC4=CC=CC=C4

DOS

IR

Vibrations