Geometry & MOs

Info

ID:

223827

PubChem CID:

85335629

Reduced:

O2N4F7C28H31 (1)

Stoich.:

A2B4C7D28E31 (1)

Weight, g/mol:

593.183956

ΔHf, kcal/mol:

-425.79

Dipole, Da:

3.24

IP(EA), eV:

 -9.48(-1.05)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-methyl-N-[4-[[4-oxo-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]methyl]phenyl]piperazine-1-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)F)C2CC(CCN2C(=O)N(C)C(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4CCNC(=O)C4

DOS

IR

Vibrations