Geometry & MOs

Info

ID:

326947

PubChem CID:

126688748

Reduced:

NO5C27H37 (2)

Stoich.:

AB5C27D37 (2)

Weight, g/mol:

457.129901

ΔHf, kcal/mol:

-400.28

Dipole, Da:

3.09

IP(EA), eV:

 -8.02(-0.6)

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]propane-2-sulfonamide

Drug info:

PubChemData

Smile

CC1=C(C(CC(C1=O)OC(=O)CNC(=O)OC(C)(C)C)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=O)C(CC2(C)C)OC(=O)CNC(=O)OC(C)(C)C)C)\C)\C)/C)/C

DOS

IR

Vibrations