Geometry & MOs

Info

ID:	435476
PubChem CID:	135191577
Reduced:	N3O4C19H21 (1)
Stoich.:	A3B4C19D21 (1)
Weight, g/mol:	458.184172
ΔH_f, kcal/mol:	-80.53
Dipole, Da:	6.69
IP(EA), eV:	-8.66(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (5Z)-2-(2,3,4,5,6,7-hexahydro-1-benzoxonin-4-yl)-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)furan-3-carboxylate

Drug info:

PubChemData

Smile

C1CC(CCC1NC2=C(C(=O)/C(=C/C3=CNC4C3C=CC=N4)/O2)C=O)O

DOS

IR

Vibrations