Geometry & MOs

Info

ID:

441625

PubChem CID:

135237878

Reduced:

O4N7C31H37 (1)

Stoich.:

A4B7C31D37 (1)

Weight, g/mol:

531.167156

ΔHf, kcal/mol:

-55.3

Dipole, Da:

6.59

IP(EA), eV:

 -8.96(-0.88)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[3-(3-cyanophenyl)-5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate

Drug info:

PubChemData

Smile

CCC(C)C(C(=O)OCN1C=C(C2=C1N=CC(=C2)C3=CC(=CN=C3)NC(=O)/C=C/CN(C)C)C4=CC(=NC=C4)OC)N

DOS

IR

Vibrations