Geometry & MOs

Info

ID:

180212

PubChem CID:

76597580

Reduced:

ClS2O7N8C21H22 (1)

Stoich.:

AB2C7D8E21F22 (1)

Weight, g/mol:

536.253829

ΔHf, kcal/mol:

-125.03

Dipole, Da:

10.05

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.758844

Charge, e:

 0

Chem-info

IUPAC name:

3-cyclopropyl-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(2,2-dimethylcyclopentyl)phenyl]methoxy]phenyl]propanoic acid

Drug info:

PubChemData

Smile

CC(C(=O)O)ON=C(C1=C(SC(=N1)N)Cl)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC(=C(C=C4)N)N)C(=O)O

DOS

IR

Vibrations