Geometry & MOs

Info

ID:	133384
PubChem CID:	51518658
Reduced:	NSO3C15H20 (1)
Stoich.:	ABC3D15E20 (1)
Weight, g/mol:	469.068547
ΔH_f, kcal/mol:	-113.15
Dipole, Da:	4.64
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754841
Charge, e:	0

Chem-info

IUPAC name:

N-(3-chloro-2-methylphenyl)-2-[[(4R)-3-cyano-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide

Drug info:

PubChemData

Smile

CCCC1=C(SC(=C1)C(=O)N2CCC(CC2)C(=O)[O-])C

DOS

IR

Vibrations