Geometry & MOs

Info

ID:	328517
PubChem CID:	126724079
Reduced:	ON3C14H17 (1)
Stoich.:	AB3C14D17 (1)
Weight, g/mol:	531.18413
ΔH_f, kcal/mol:	14.94
Dipole, Da:	3.55
IP(EA), eV:	-9.15(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(1S)-1-[[(E)-(methylideneamino)-(5-methylimino-1,3-thiazol-4-ylidene)methyl]amino]ethyl]-2-phenyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-1-one

Drug info:

PubChemData

Smile

CC(C1=CN=C(C=C1)OC)C(C)C2=CN=CN=C2

DOS

IR

Vibrations