Geometry & MOs

Info

ID:	144277
PubChem CID:	53341178
Reduced:	SF4N6O6H28C29 (1)
Stoich.:	AB4C6D6E28F29 (1)
Weight, g/mol:	399.084906
ΔH_f, kcal/mol:	-326.62
Dipole, Da:	5.41
IP(EA), eV:	-8.37(-1.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-3-[[2-(4-chlorophenyl)acetyl]amino]-4-[4-(trifluoromethyl)phenyl]butanoic acid

Drug info:

PubChemData

Smile

CCN1C=C(C(=N1)C2=C(C=CC(=C2F)N(COC(=O)N(C)CC(=O)OCC)S(=O)(=O)C3=C(C=CC(=C3)F)F)F)C4=CC(=NC=C4)N

DOS

IR

Vibrations