Geometry & MOs

Info

ID:	132984
PubChem CID:	51458339
Reduced:	FSN4O7H16C17 (1)
Stoich.:	ABC4D7E16F17 (1)
Weight, g/mol:	388.096717
ΔH_f, kcal/mol:	-206.66
Dipole, Da:	9.38
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.768367
Charge, e:	-1

Chem-info

IUPAC name:

(3R,4R)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-(2-ethoxyphenyl)-3-methoxycarbonyl-3,4-dihydropyridin-2-olate

Drug info:

PubChemData

Smile

CCC1=C(N=C(NC1=O)S[C@H](CC(=O)OC)C(=O)NC2=CC(=C(C=C2)F)[N+](=O)[O-])[O-]

DOS

IR

Vibrations