Geometry & MOs

Info

ID:	236661
PubChem CID:	92714372
Reduced:	N3O3H19C22 (1)
Stoich.:	A3B3C19D22 (1)
Weight, g/mol:	360.12224
ΔH_f, kcal/mol:	-31.18
Dipole, Da:	3.76
IP(EA), eV:	-8.78(-1.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(7S)-6-benzyl-7-(3-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one

Drug info:

PubChemData

Smile

COC(=O)C1=CC=CC=C1N[C@@H]2C3=C(C=CC=N3)C(=O)N2CC4=CC=CC=C4

DOS

IR

Vibrations