Geometry & MOs

Info

ID:	176981
PubChem CID:	76121905
Reduced:	SN5O6C36H45 (1)
Stoich.:	AB5C6D36E45 (1)
Weight, g/mol:	431.080347
ΔH_f, kcal/mol:	-214.85
Dipole, Da:	8.35
IP(EA), eV:	-8.84(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[N-acetyl-4-(2-cyanoethyl)anilino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=C1)C)S(=O)(=O)NC(CNC(=O)C2C(NC3CC(CCC3C2=O)CNC4=CC=CC=N4)CCC5=CC=CC=C5)C(=O)O)C

DOS

IR

Vibrations