Geometry & MOs

Info

ID:	134268
PubChem CID:	51671372
Reduced:	NO2C13H22 (1)
Stoich.:	AB2C13D22 (1)
Weight, g/mol:	462.02489
ΔH_f, kcal/mol:	-57.52
Dipole, Da:	2.59
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.085561
Charge, e:	0

Chem-info

IUPAC name:

ethyl (3S,4S)-4-(4-bromophenyl)-5-cyano-6-(2-cyclopropyl-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate

Drug info:

PubChemData

Smile

CCOC1=C(C=CC(=C1)C[NH2+]C)OC(C)C

DOS

IR

Vibrations