Geometry & MOs

Info

ID:	173549
PubChem CID:	75651923
Reduced:	N2S2O6H21C23 (1)
Stoich.:	A2B2C6D21E23 (1)
Weight, g/mol:	497.138483
ΔH_f, kcal/mol:	-89.91
Dipole, Da:	11.27
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.834718
Charge, e:	0

Chem-info

IUPAC name:

2-[[3-cyano-5-oxo-4-[2-(trifluoromethyl)phenyl]-4a,6,7,8-tetrahydro-4H-quinolin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide

Drug info:

PubChemData

Smile

CC1=C(SC(=N1)N2C(C(=C(C2=O)[O-])C(=O)C3=CC=CS3)C4=CC(=C(C(=C4)OC)OC)OC)C

DOS

IR

Vibrations