Geometry & MOs

Info

ID:	441641
PubChem CID:	135238294
Reduced:	FPN5O6C31H37 (1)
Stoich.:	ABC5D6E31F37 (1)
Weight, g/mol:	436.201159
ΔH_f, kcal/mol:	-259.76
Dipole, Da:	4.64
IP(EA), eV:	-8.77(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-N-[3-[3-(2-cyanopyridin-4-yl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-4-(dimethylamino)but-2-enamide

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations