Geometry & MOs

Info

ID:	293971
PubChem CID:	117420525
Reduced:	ClN2O3H11C12 (1)
Stoich.:	AB2C3D11E12 (1)
Weight, g/mol:	266.04582
ΔH_f, kcal/mol:	-64.05
Dipole, Da:	3.57
IP(EA), eV:	-9.48(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(5E)-5-(5-chloro-2,4-dimethyl-6-oxocyclohexa-2,4-dien-1-ylidene)-1,2-dihydropyrazole-3-carboxylic acid

Drug info:

PubChemData

Smile

COCC1=C(C=CC(=C1)Cl)C2=NNC(=C2)C(=O)O

DOS

IR

Vibrations