Geometry & MOs

Info

ID:

326878

PubChem CID:

126688510

Reduced:

F2N4O5C22H22 (1)

Stoich.:

A2B4C5D22E22 (1)

Weight, g/mol:

455.114251

ΔHf, kcal/mol:

-233.39

Dipole, Da:

4.03

IP(EA), eV:

 -8.8(-1.09)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-chloro-4-N-[(3R,6S)-6-(1,1-dioxo-1,2-thiazolidin-2-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine

Drug info:

PubChemData

Smile

C1COCC(=O)N1C2=CC3=C(C=C2)N(C(=N3)NC(=O)C4=CC(=CC=C4)OC(F)F)CCCO

DOS

IR

Vibrations