Geometry & MOs

Info

ID:

321705

PubChem CID:

126666832

Reduced:

OSN6H20C21 (1)

Stoich.:

ABC6D20E21 (1)

Weight, g/mol:

438.162723

ΔHf, kcal/mol:

101.53

Dipole, Da:

7.52

IP(EA), eV:

 -8.91(-1.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(1S)-1-(3,6-difluorocyclohexa-1,5-dien-1-yl)-2-hydroxyethyl]-4-[[(1R,2R,4R)-4-fluoro-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide

Drug info:

PubChemData

Smile

CC1=NN2C=C(N=C2S1)CC3=NC4=C(N3C5CCOCC5)C6=CC=CC=C6N=C4

DOS

IR

Vibrations