Geometry & MOs

Info

ID:

317437

PubChem CID:

126637659

Reduced:

O3N6H20C21 (1)

Stoich.:

A3B6C20D21 (1)

Weight, g/mol:

489.123753

ΔHf, kcal/mol:

-20.37

Dipole, Da:

2.42

IP(EA), eV:

 -8.7(-1.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(E)-[(3aS,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methylideneamino]-4-methylbenzenesulfonamide

Drug info:

PubChemData

Smile

C1CC(OC1COC2=CC3=C(C=C2)C=CC(=N3)C(=O)N)N4C=CC5=C(N=CN=C54)N

DOS

IR

Vibrations