Geometry & MOs

Info

ID:

185013

PubChem CID:

77240189

Reduced:

O2N4C6H7 (2)

Stoich.:

A2B4C6D7 (2)

Weight, g/mol:

654.254829

ΔHf, kcal/mol:

-43.73

Dipole, Da:

2.42

IP(EA), eV:

 -9.76(-3.19)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[5-(3,5-difluorophenyl)sulfonyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[(2-pyridin-4-ylacetyl)amino]benzamide

Drug info:

PubChemData

Smile

CN1C2C(C(=O)NC1=O)NCN2.CN1C(=O)C2=NC=NC2=NC1=O

DOS

IR

Vibrations