Geometry & MOs

Info

ID:	85373
PubChem CID:	49874598
Reduced:	ClO2C11H13 (1)
Stoich.:	AB2C11D13 (1)
Weight, g/mol:	412.142307
ΔH_f, kcal/mol:	-87.38
Dipole, Da:	4.98
IP(EA), eV:	-9.17(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(4Z)-3-methyl-5-oxo-4-[(4-phenylmethoxyphenyl)methylidene]pyrazol-1-yl]benzoic acid

Drug info:

PubChemData

Smile

CC1=C(C=C(C(=C1C=O)O)C(C)C)Cl

DOS

IR

Vibrations