Geometry & MOs

Info

ID:	187304
PubChem CID:	77556800
Reduced:	SN2O4C12H15 (1)
Stoich.:	AB2C4D12E15 (1)
Weight, g/mol:	547.106562
ΔH_f, kcal/mol:	-111.67
Dipole, Da:	1.81
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.800261
Charge, e:	0

Chem-info

IUPAC name:

3-[4-[1-(3-cyanobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid

Drug info:

PubChemData

Smile

CC[N+]1=C2C(C(=C(S2)C)C(=O)OC)C(=O)N(C1=O)C

DOS

IR

Vibrations