Geometry & MOs

Info

ID:	236571
PubChem CID:	92714056
Reduced:	SN3O3H19C20 (1)
Stoich.:	AB3C3D19E20 (1)
Weight, g/mol:	381.114713
ΔH_f, kcal/mol:	-13.36
Dipole, Da:	1.77
IP(EA), eV:	-7.98(-1.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)N[C@H]2C3=C(C=CC=N3)C(=O)N2CC4=CC=CS4)OC

DOS

IR

Vibrations