Geometry & MOs

Info

ID:	223575
PubChem CID:	85335258
Reduced:	ClSO3N4C20H27 (1)
Stoich.:	ABC3D4E20F27 (1)
Weight, g/mol:	439.187147
ΔH_f, kcal/mol:	-105.37
Dipole, Da:	5.15
IP(EA), eV:	-8.99(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-(azepan-1-yl)quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

Drug info:

PubChemData

Smile

CC1CCCC(N1S(=O)(=O)C2=CC=C(C=C2)Cl)CNC(=O)NCCC3=CC=CN3

DOS

IR

Vibrations