Geometry & MOs

Info

ID:

378931

PubChem CID:

134228448

Reduced:

O3N7C28H39 (1)

Stoich.:

A3B7C28D39 (1)

Weight, g/mol:

557.155385

ΔHf, kcal/mol:

-86.67

Dipole, Da:

4.96

IP(EA), eV:

 -8.94(-0.15)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)CN2C=C(C(=N2)C)C3=NN(C(=C3C(=O)N)N)C4CCCN(CCC4)C(=O)OC(C)(C)C

DOS

IR

Vibrations