Geometry & MOs

Info

ID:

326949

PubChem CID:

126688753

Reduced:

NO5C29H41 (2)

Stoich.:

AB5C29D41 (2)

Weight, g/mol:

496.1408

ΔHf, kcal/mol:

-429.33

Dipole, Da:

1.7

IP(EA), eV:

 -8.52(-0.43)

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-cyano-2-methylpropane-1-sulfonamide

Drug info:

PubChemData

Smile

CC1=C(C(CC(C1=O)OC(=O)CCCNC(=O)OC(C)(C)C)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)OC(=O)CCCNC(=O)OC(C)(C)C)C)C)C

DOS

IR

Vibrations