Geometry & MOs

Info

ID:

181738

PubChem CID:

76786915

Reduced:

SF2N5O5C31H41 (1)

Stoich.:

AB2C5D5E31F41 (1)

Weight, g/mol:

670.286129

ΔHf, kcal/mol:

-244.56

Dipole, Da:

6.85

IP(EA), eV:

 -8.68(-1.16)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[2-[2-[5-(3,5-difluorophenyl)sulfonyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-3-yl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]-2-ethyl-5-methylpyrazole-3-carboxamide

Drug info:

PubChemData

Smile

CN1CCC(CC1)OC2=CC(=C(C=C2)C(=O)CC3C4CN(CCC4NN3)S(=O)(=O)C5=CC(=CC(=C5)F)F)NC6CCOCC6

DOS

IR

Vibrations