Geometry & MOs

Info

ID:	39384
PubChem CID:	8140585
Reduced:	SN2O3C19H25 (1)
Stoich.:	AB2C3D19E25 (1)
Weight, g/mol:	401.177313
ΔH_f, kcal/mol:	-74.16
Dipole, Da:	4.84
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.001621
Charge, e:	0

Chem-info

IUPAC name:

N-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)S(=O)(=O)C)C(=O)NCC2=CC=CC=C2C[NH+](C)C

DOS

IR

Vibrations