Geometry & MOs

Info

ID:	138317
PubChem CID:	52346812
Reduced:	N3O3C22H30 (1)
Stoich.:	A3B3C22D30 (1)
Weight, g/mol:	354.132805
ΔH_f, kcal/mol:	-70.85
Dipole, Da:	1.85
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.009083
Charge, e:	0

Chem-info

IUPAC name:

2-[3-[(2-cyano-4-nitroanilino)methyl]phenoxy]-N,N-dimethylacetamide

Drug info:

PubChemData

Smile

CC[NH+](CC)CC1=CC=CC=C1CNC(=O)[C@@H]2CC(=O)N(C2)CC3=CC=CO3

DOS

IR

Vibrations