Geometry & MOs

Info

ID:	132538
PubChem CID:	51375908
Reduced:	NBr2O2H14C16 (1)
Stoich.:	AB2C2D14E16 (1)
Weight, g/mol:	436.096717
ΔH_f, kcal/mol:	-9.56
Dipole, Da:	5.59
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.463182
Charge, e:	-1

Chem-info

IUPAC name:

(3R,4R)-6-benzylsulfanyl-5-cyano-3-ethoxycarbonyl-4-(2-nitrophenyl)-3,4-dihydropyridin-2-olate

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)C)N=CC2=C(C(=CC(=C2Br)Br)OC)[O-]

DOS

IR

Vibrations