Geometry & MOs

Info

ID:	435463
PubChem CID:	135191522
Reduced:	N3O4C21H25 (1)
Stoich.:	A3B4C21D25 (1)
Weight, g/mol:	399.179421
ΔH_f, kcal/mol:	-115.63
Dipole, Da:	5.65
IP(EA), eV:	-8.84(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (E)-3-(3-hydroxypiperidin-1-yl)-2-methyl-3-[(Z)-3-oxo-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-1-en-2-yl]oxyprop-2-enoate

Drug info:

PubChemData

Smile

CCC(C)CCNC1=C(C(=O)/C(=C/C2=CNC3=C2C=CC=N3)/O1)C(=O)OCC

DOS

IR

Vibrations