Geometry & MOs

Info

ID:	236543
PubChem CID:	92713868
Reduced:	ClN3O4H18C20 (1)
Stoich.:	AB3C4D18E20 (1)
Weight, g/mol:	399.098584
ΔH_f, kcal/mol:	-63.38
Dipole, Da:	3.8
IP(EA), eV:	-8.49(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(7S)-7-(5-chloro-2,4-dimethoxyanilino)-6-(furan-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1N[C@H]2C3=C(C=CC=N3)C(=O)N2CC4=CC=CO4)Cl)OC

DOS

IR

Vibrations