Geometry & MOs

Info

ID:

444915

PubChem CID:

135263926

Reduced:

N2O4C31H36 (1)

Stoich.:

A2B4C31D36 (1)

Weight, g/mol:

526.238019

ΔHf, kcal/mol:

-143.13

Dipole, Da:

4.9

IP(EA), eV:

 -8.86(0.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[(1S,9R)-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

CC1=CC(=C(C(=C1C)C(=O)N2CCC3=C(C2)C=C(C=C3)C(CC(=O)OC)C4=CN=C(C=C4C)OC)C)C

DOS

IR

Vibrations