Geometry & MOs

Info

ID:

326967

PubChem CID:

126688777

Reduced:

S2O9C48H60 (1)

Stoich.:

A2B9C48D60 (1)

Weight, g/mol:

509.104829

ΔHf, kcal/mol:

-305.62

Dipole, Da:

5.68

IP(EA), eV:

 -8.09(-0.8)

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]-4-fluorobenzenesulfonamide

Drug info:

PubChemData

Smile

CC1=C(C(CC(C1=O)OC(=O)CSCC(=O)O)(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)C(C)C(=O)S)C)/C)/C

DOS

IR

Vibrations