Geometry & MOs

Info

ID:	59335
PubChem CID:	24811283
Reduced:	ClN2O2S2F3H16C17 (1)
Stoich.:	AB2C2D2E3F16G17 (1)
Weight, g/mol:	376.072703
ΔH_f, kcal/mol:	-198.8
Dipole, Da:	7.73
IP(EA), eV:	-8.91(-1.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-chloro-2-hydroxy-3-[3-(1-methylpyrazol-4-yl)phenyl]-4-oxo-1H-quinoline-6-carbonitrile

Drug info:

PubChemData

Smile

C1CN(C(C1Cl)CCSC2=NC(=CS2)C(=O)O)C3=CC=C(C=C3)C(F)(F)F

DOS

IR

Vibrations