Geometry & MOs

Info

ID:	390956
PubChem CID:	135001801
Reduced:	SO4N5C25H26 (1)
Stoich.:	AB4C5D25E26 (1)
Weight, g/mol:	383.059422
ΔH_f, kcal/mol:	-6.94
Dipole, Da:	3.89
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.765088
Charge, e:	0

Chem-info

IUPAC name:

[(2S)-2-amino-3-(3-methylsulfonylphenyl)propanoyl] benzoate;hydrochloride

Drug info:

PubChemData

Smile

CS(=O)(=O)[O-].C1CCC(C1)(C#N)C2=CC=C(C=C2)NC(=O)C3=C(N=CC=C3)NCC4=CC=NC=C4

DOS

IR

Vibrations