Geometry & MOs

Info

ID:	166825
PubChem CID:	74739583
Reduced:	SCl2O3N6C20H21 (1)
Stoich.:	AB2C3D6E20F21 (1)
Weight, g/mol:	485.213698
ΔH_f, kcal/mol:	55.98
Dipole, Da:	4.39
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.003430
Charge, e:	0

Chem-info

IUPAC name:

2-[[3-cyano-5-oxo-4-(4-propan-2-ylphenyl)-4a,6,7,8-tetrahydro-4H-quinolin-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide

Drug info:

PubChemData

Smile

CC(C1=NN=C(N1C2=CC=C(C=C2)Cl)SCC(=O)NC3=C(C=C(C=C3)[N+](=O)[O-])Cl)[NH+](C)C

DOS

IR

Vibrations