Geometry & MOs

Info

ID:

435388

PubChem CID:

135191347

Reduced:

O2F3N6C25H27 (1)

Stoich.:

A2B3C6D25E27 (1)

Weight, g/mol:

450.176642

ΔHf, kcal/mol:

-146.24

Dipole, Da:

5.85

IP(EA), eV:

 -9.12(-1.17)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[(3aR,6aS)-5-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-5-methoxybenzoic acid

Drug info:

PubChemData

Smile

C1COCCN1C2=NN3C=C(N=C3C=C2)C(=O)N4C[C@H]5C[C@H](C[C@]5(C4)N)C6=CC=CC=C6C(F)(F)F

DOS

IR

Vibrations