Geometry & MOs

Info

ID:	236691
PubChem CID:	92714445
Reduced:	ON3H21C22 (1)
Stoich.:	AB3C21D22 (1)
Weight, g/mol:	394.083268
ΔH_f, kcal/mol:	38.51
Dipole, Da:	2.62
IP(EA), eV:	-8.27(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(7S)-7-(2-chloro-4-nitroanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations