Geometry & MOs

Info

ID:

444180

PubChem CID:

135261599

Reduced:

OSN7H25C27 (1)

Stoich.:

ABC7D25E27 (1)

Weight, g/mol:

510.260406

ΔHf, kcal/mol:

169.52

Dipole, Da:

8.26

IP(EA), eV:

 -8.44(-2.03)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-(dimethylamino)-N-[5-[(3Z)-3-[4-(4-methylpiperazin-1-yl)pyrrolo[3,2-c]pyridin-2-ylidene]-1,2-dihydropyrazolo[3,4-c]pyridin-5-yl]pyridin-3-yl]acetamide

Drug info:

PubChemData

Smile

CC1=CC=C(S1)C2=NC=CC3=N/C(=C\4/C5=CC(=NC=C5NN4)C6=CC(=CN=C6)OCCN(C)C)/C=C32

DOS

IR

Vibrations