Geometry & MOs

Info

ID:

444955

PubChem CID:

135264046

Reduced:

O3N4C31H34 (1)

Stoich.:

A3B4C31D34 (1)

Weight, g/mol:

526.238019

ΔHf, kcal/mol:

-40.27

Dipole, Da:

4.79

IP(EA), eV:

 -8.94(-0.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3R)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[(1R,9S)-12-(2-fluoro-5-methylbenzoyl)-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl]propanoic acid

Drug info:

PubChemData

Smile

CCN1C2=C(C(=C(C=C2)C(CC(=O)OCC)C3=CC4=C(C=C3)C(CN(C4)C(=O)C5=CC=CC=C5)C)C)N=N1

DOS

IR

Vibrations