Geometry & MOs

Info

ID:

441731

PubChem CID:

135242151

Reduced:

SN3F5O6H40C44 (1)

Stoich.:

AB3C5D6E40F44 (1)

Weight, g/mol:

579.226184

ΔHf, kcal/mol:

-295.48

Dipole, Da:

2.38

IP(EA), eV:

 -9.12(-1.96)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[6-[4-[(2S)-2-(3-chlorophenyl)-2-(dimethylamino)acetyl]piperazin-1-yl]pyridin-3-yl]-6-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile

Drug info:

PubChemData

Smile

C1CCC(CC1)C2=CC=C(C=C2)CN(C3=CC(=C(C=C3)C(=O)NOCC4=CC=CC=C4)OCC5=CC=CC=C5)C(=O)[C@H]6CCN6S(=O)(=O)C7=C(C(=C(C(=C7F)F)F)F)F

DOS

IR

Vibrations