Geometry & MOs

Info

ID:	236658
PubChem CID:	92714361
Reduced:	ClON3H18C21 (1)
Stoich.:	ABC3D18E21 (1)
Weight, g/mol:	394.083268
ΔH_f, kcal/mol:	38.87
Dipole, Da:	1.71
IP(EA), eV:	-8.82(-1.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)Cl)N[C@H]2C3=C(C=CC=N3)C(=O)N2CC4=CC=CC=C4

DOS

IR

Vibrations