Geometry & MOs

Info

ID:	39113
PubChem CID:	8139713
Reduced:	ClOSN2C22H24 (1)
Stoich.:	ABCD2E22F24 (1)
Weight, g/mol:	398.121962
ΔH_f, kcal/mol:	2.67
Dipole, Da:	2.57
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.189424
Charge, e:	0

Chem-info

IUPAC name:

2-(8-chloronaphthalen-1-yl)sulfanyl-N-[[2-[(dimethylamino)methyl]phenyl]methyl]acetamide

Drug info:

PubChemData

Smile

C[NH+](C)CC1=CC=CC=C1CNC(=O)CSC2=CC=CC3=C2C(=CC=C3)Cl

DOS

IR

Vibrations