Geometry & MOs

Info

ID:	43826
PubChem CID:	10321848
Reduced:	NCl3F3H15C22 (1)
Stoich.:	AB3C3D15E22 (1)
Weight, g/mol:	456.120047
ΔH_f, kcal/mol:	-126.63
Dipole, Da:	4.59
IP(EA), eV:	-8.9(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[4-[(3Z)-3-(3-chloro-4-hydroxy-6-oxocyclohexa-2,4-dien-1-ylidene)-1,2-dihydropyrazol-4-yl]piperazine-1-carbonyl]benzoate

Drug info:

PubChemData

Smile

C1C(C2=C(C=CC(=C2)C(F)(F)F)NC1C3=C(C=C(C=C3)Cl)Cl)C4=CC=CC=C4Cl

DOS

IR

Vibrations