Geometry & MOs

Info

ID:	236576
PubChem CID:	92714064
Reduced:	ClSO3N4H13C18 (1)
Stoich.:	ABC3D4E13F18 (1)
Weight, g/mol:	400.039689
ΔH_f, kcal/mol:	50.52
Dipole, Da:	5.1
IP(EA), eV:	-9.07(-1.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC2=C([C@@H](N(C2=O)CC3=CC=CS3)NC4=CC(=C(C=C4)Cl)[N+](=O)[O-])N=C1

DOS

IR

Vibrations