Geometry & MOs

Info

ID:

327638

PubChem CID:

126690584

Reduced:

SF2N4O4H17C19 (1)

Stoich.:

AB2C4D4E17F19 (1)

Weight, g/mol:

696.244721

ΔHf, kcal/mol:

-153.8

Dipole, Da:

5.68

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.068867

Charge, e:

 0

Chem-info

IUPAC name:

2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]acetyl]amino]benzoyl]-[[4-[4-(4-methylphenyl)benzoyl]phenyl]methyl]amino]acetic acid

Drug info:

PubChemData

Smile

CC1=C(C=C(C=[N+]1O)C2=CC(=NC=C2)NC(=O)C)NS(=O)(=O)C3=C(C=C(C=C3)F)F

DOS

IR

Vibrations