Geometry & MOs

Info

ID:

444916

PubChem CID:

135263928

Reduced:

FO3N4C31H31 (1)

Stoich.:

AB3C4D31E31 (1)

Weight, g/mol:

526.238019

ΔHf, kcal/mol:

-84.74

Dipole, Da:

2.48

IP(EA), eV:

 -9.2(-0.68)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

CCN1C2=C(C(=C(C=C2)[C@@H](CC(=O)O)C3=CC4=C(C[C@H]5CC[C@@H]4N5C(=O)C6=C(C=CC(=C6)C)F)C=C3)C)N=N1

DOS

IR

Vibrations