Geometry & MOs

Info

ID:

441643

PubChem CID:

135238297

Reduced:

PN5O7C30H36 (1)

Stoich.:

AB5C7D30E36 (1)

Weight, g/mol:

565.268905

ΔHf, kcal/mol:

-247.39

Dipole, Da:

8.36

IP(EA), eV:

 -8.78(-0.57)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1S)-1-[3-(3-cyanophenyl)-5-[3-methoxy-5-[methyl(prop-2-enoyl)amino]phenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl] 2-amino-3-methylpentanoate

Drug info:

PubChemData

Smile

CCOP(=O)(O)OCN1C=C(C2=C1N=CC(=C2)C3=CC(=CC(=C3)OC)N(C)C(=O)C=CCN(C)C)C4=CC(=NC=C4)OC

DOS

IR

Vibrations