Geometry & MOs

Info

ID:	37854
PubChem CID:	8025117
Reduced:	SO3N4C21H27 (1)
Stoich.:	AB3C4D21E27 (1)
Weight, g/mol:	359.130363
ΔH_f, kcal/mol:	-70.39
Dipole, Da:	2.98
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.838386
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-(4-nitrophenyl)propanamide

Drug info:

PubChemData

Smile

C1CN(CCC1CC2=CC=CC=C2)S(=O)(=O)C3=C[NH+]=C(C=C3)N4CCNC(=O)C4

DOS

IR

Vibrations