Geometry & MOs

Info

ID:

326881

PubChem CID:

126688540

Reduced:

ClSO4N8C18H25 (1)

Stoich.:

ABC4D8E18F25 (1)

Weight, g/mol:

549.156116

ΔHf, kcal/mol:

-79.03

Dipole, Da:

3.18

IP(EA), eV:

 -8.4(-0.32)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(3R,6S)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2-phenylmethoxyethanesulfonamide

Drug info:

PubChemData

Smile

CN1C=C(C=N1)NC2=NC=C(C(=N2)NC3COC4C3OCC4NS(=O)(=O)N5CCCC5)Cl

DOS

IR

Vibrations