Geometry & MOs

Info

ID:

378939

PubChem CID:

134228456

Reduced:

O2F3N7C28H32 (1)

Stoich.:

A2B3C7D28E32 (1)

Weight, g/mol:

507.158579

ΔHf, kcal/mol:

-138.71

Dipole, Da:

6.25

IP(EA), eV:

 -8.79(-0.79)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-amino-1-[(1S,3R,4S)-7-but-2-ynoyl-7-azatricyclo[3.3.0.01,4]octan-3-yl]-3-[1-[(2-chloro-5-fluorophenyl)methyl]pyrazol-4-yl]pyrazole-4-carboxamide

Drug info:

PubChemData

Smile

CC#CC(=O)N1CCCC(CCC1)N2C(=C(C(=N2)C3=C(N(N=C3C)CC4=CC(=CC=C4)C(F)(F)F)C)C(=O)N)N

DOS

IR

Vibrations