Geometry & MOs

Info

ID:	293974
PubChem CID:	117420545
Reduced:	ClN2O3H11C12 (1)
Stoich.:	AB2C3D11E12 (1)
Weight, g/mol:	266.04582
ΔH_f, kcal/mol:	-70.24
Dipole, Da:	4.87
IP(EA), eV:	-9.03(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(C(=C(C=C1)C2=NNC(=C2)C(=O)O)OC)Cl

DOS

IR

Vibrations