Geometry & MOs

Info

ID:	36312
PubChem CID:	8001559
Reduced:	ClSN2C18H18 (1)
Stoich.:	ABC2D18E18 (1)
Weight, g/mol:	416.17475
ΔH_f, kcal/mol:	93.97
Dipole, Da:	3.56
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.961588
Charge, e:	0

Chem-info

IUPAC name:

[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate

Drug info:

PubChemData

Smile

C[NH+](CC1=CC=CC=C1)CC2=CSC(=N2)C3=CC=C(C=C3)Cl

DOS

IR

Vibrations