Geometry & MOs

Info

ID:	85933
PubChem CID:	49880332
Reduced:	Cl2N2O4H17C19 (1)
Stoich.:	A2B2C4D17E19 (1)
Weight, g/mol:	457.083421
ΔH_f, kcal/mol:	-114.01
Dipole, Da:	5.24
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.979624
Charge, e:	-1

Chem-info

IUPAC name:

7-chloro-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-8-methylquinoline-3-carboxylic acid;chloride

Drug info:

PubChemData

Smile

CC1=C(C=CC2=C(C(=CN=C12)C(=O)O)NC3=C(C=C(C=C3)OC)OC)Cl.[Cl-]

DOS

IR

Vibrations