Geometry & MOs

Info

ID:

429801

PubChem CID:

135169854

Reduced:

F3O5N10H29C32 (1)

Stoich.:

A3B5C10D29E32 (1)

Weight, g/mol:

590.175019

ΔHf, kcal/mol:

-159.67

Dipole, Da:

10.62

IP(EA), eV:

 -9.62(-1.79)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl N-[4-[4-[[5-cyano-6-(triazol-2-yl)pyridin-3-yl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]isoquinolin-1-yl]carbamate

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N(C1=NC=C(C2=CC=CC=C21)N3C(=C(C=N3)C(=O)NC4=CC(=C(N=C4)N5N=CC=N5)C#N)C(F)(F)F)C(=O)OC(C)(C)C

DOS

IR

Vibrations