Geometry & MOs

Info

ID:	39303
PubChem CID:	8140142
Reduced:	SO2N3C22H30 (1)
Stoich.:	AB2C3D22E30 (1)
Weight, g/mol:	418.200491
ΔH_f, kcal/mol:	-25.16
Dipole, Da:	2.39
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.989983
Charge, e:	0

Chem-info

IUPAC name:

4-(benzylamino)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-nitrobenzamide

Drug info:

PubChemData

Smile

C[NH+](C)CC1=CC=CC=C1CNC(=O)[C@H](CCSC)NC(=O)C2=CC=CC=C2

DOS

IR

Vibrations