Geometry & MOs

Info

ID:	128388
PubChem CID:	51042266
Reduced:	ClFO4N5H29C30 (1)
Stoich.:	ABC4D5E29F30 (1)
Weight, g/mol:	580.114347
ΔH_f, kcal/mol:	-112.88
Dipole, Da:	11.97
IP(EA), eV:	-8.6(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[4-[[(2R,4S)-4-(3,5-dichlorophenyl)-2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]methyl]benzoyl]amino]propanoic acid

Drug info:

PubChemData

Smile

COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)OCC(=O)N4CCC(CC4)C(=O)NCC5=CC=CC=C5

DOS

IR

Vibrations