Geometry & MOs

Info

ID:

132597

PubChem CID:

51384456

Reduced:

ClN4O5H16C26 (1)

Stoich.:

AB4C5D16E26 (1)

Weight, g/mol:

496.073395

ΔHf, kcal/mol:

44.57

Dipole, Da:

21.3

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.023093

Charge, e:

 -1

Chem-info

IUPAC name:

(3R,4S)-6-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-3-methoxycarbonyl-3,4-dihydropyridin-2-olate

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C(=CN2CC3=CC=C(C=C3)[N+](=O)[O-])/C=C\4/C(=O)N=C(N(C4=O)C5=CC=C(C=C5)Cl)[O-]

DOS

IR

Vibrations