Geometry & MOs

Info

ID:

445422

PubChem CID:

135266940

Reduced:

SO3F7N7H34C37 (1)

Stoich.:

AB3C7D7E34F37 (1)

Weight, g/mol:

701.23492

ΔHf, kcal/mol:

-290.04

Dipole, Da:

6.45

IP(EA), eV:

 -8.07(-1.16)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[1-[3-(4-amino-3-carbamimidoylphenyl)-6-(3-hydroxy-3-methylbut-1-ynyl)pyridin-2-yl]-2-(3,5-difluorophenyl)ethyl]-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[c]pyrazole-1-carboxamide

Drug info:

PubChemData

Smile

CCC(CC)(C#CC1=NC(=C(C=C1)C2=CC=CC3=C2N(N=C3NS(=O)C)C)C(CC4=CC(=CC(=C4)F)F)NC(=O)N5C6=C(CCC6(F)F)C(=N5)C(F)(F)F)O

DOS

IR

Vibrations