Geometry & MOs

Info

ID:	137232
PubChem CID:	52173367
Reduced:	O3N4C22H29 (1)
Stoich.:	A3B4C22D29 (1)
Weight, g/mol:	388.043769
ΔH_f, kcal/mol:	-18.77
Dipole, Da:	4.4
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.139651
Charge, e:	0

Chem-info

IUPAC name:

N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(2-methyl-5-nitrophenoxy)acetamide

Drug info:

PubChemData

Smile

CC1=CC=CC=C1C[NH+]2CCC(CC2)NC(=O)CCNC3=CC=CC=C3[N+](=O)[O-]

DOS

IR

Vibrations