Geometry & MOs

Info

ID:	36536
PubChem CID:	8008091
Reduced:	O3N4C21H23 (1)
Stoich.:	A3B4C21D23 (1)
Weight, g/mol:	418.136257
ΔH_f, kcal/mol:	-22.77
Dipole, Da:	6.99
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.203792
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1C[C@@H](C[NH+](C1)[C@@H]2CC(=O)N(C2=O)C3=CC=C(C=C3)N=NC4=CC=CC=C4)O

DOS

IR

Vibrations