Geometry & MOs

Info

ID:

321239

PubChem CID:

126665577

Reduced:

O2F3N5H24C28 (1)

Stoich.:

A2B3C5D24E28 (1)

Weight, g/mol:

627.16603

ΔHf, kcal/mol:

-100.08

Dipole, Da:

7.5

IP(EA), eV:

 -8.55(-1.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl N-[[3-[5-[[5-[chloro-(3-cyanophenyl)methyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)CC2=CC(=CC=C2)NC(=O)C3=CC(=NN3C4=CC=CC(=C4)C#N)C(F)(F)F)NCCCO

DOS

IR

Vibrations