Geometry & MOs

Info

ID:	67333
PubChem CID:	46506292
Reduced:	N3O5C24H27 (1)
Stoich.:	A3B5C24D27 (1)
Weight, g/mol:	393.132471
ΔH_f, kcal/mol:	-159.67
Dipole, Da:	4.26
IP(EA), eV:	-8.41(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(1,3-benzodioxol-5-yl)-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)CCNC(=O)CCNC(=O)CN2C=CC3=CC=CC=C3C2=O)OC

DOS

IR

Vibrations