Geometry & MOs

Info

ID:

147369

PubChem CID:

53787025

Reduced:

SN2O2C30H47 (2)

Stoich.:

AB2C2D30E47 (2)

Weight, g/mol:

416.153621

ΔHf, kcal/mol:

-173.31

Dipole, Da:

0.82

IP(EA), eV:

 -8.12(-0.48)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[4-ethyl-2-[2-(4-fluorophenyl)-2-oxoethyl]-3-(4-hydroxyphenyl)-1H-pyrazol-5-ylidene]cyclohexa-2,5-dien-1-one

Drug info:

PubChemData

Smile

CC.CCCCCCCCSC1=NC(=NC(=N1)NC2=CC(=C(C(=C2)C)O)C)SCCCCCCCC.CCC(C)(C)C1=CC(=C(C=C1O)C(C)(C)CC)O.CC(C)C1=CC=CC=C1.C1=CC=C(C=C1)O

DOS

IR

Vibrations