Geometry & MOs

Info

ID:

227988

PubChem CID:

87563182

Reduced:

ClO2N4C35H41 (2)

Stoich.:

AB2C4D35E41 (2)

Weight, g/mol:

474.101426

ΔHf, kcal/mol:

-55.38

Dipole, Da:

8.44

IP(EA), eV:

 -8.84(-1.05)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R)-2-[4-(2,1,3-benzoxadiazol-5-yl)-3-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)phenyl]-3-cyclopropylpropanoic acid

Drug info:

PubChemData

Smile

C1CCC(CC1)NCCC[C@H]2C(=O)N(CC[C@H](N2)CNC(=O)C3=CC4=CC=CC=C4C=C3)CC(C5=CC=CC=C5)C6=CC=CC=C6.C1CN(C(=O)[C@@H](N[C@@H]1CNC(=O)C2=CC(=C(C=C2)Cl)Cl)CCCN)CC(C3=CC=CC=C3)C4=CC=CC=C4

DOS

IR

Vibrations