Geometry & MOs

Info

ID:	309077
PubChem CID:	126536308
Reduced:	NC6H9 (3)
Stoich.:	AB6C9 (3)
Weight, g/mol:	326.185509
ΔH_f, kcal/mol:	26.42
Dipole, Da:	3.46
IP(EA), eV:	-7.6(0.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[1-[[(2S)-2-(propylamino)propyl]amino]isoquinolin-3-yl]-1,2-dihydro-1,2,4-triazol-3-one

Drug info:

PubChemData

Smile

CCC1=C(CNC2=C1C=C(C=C2)C)/C(=C/NCC)/CNC

DOS

IR

Vibrations