Geometry & MOs

Info

ID:	207658
PubChem CID:	80433967
Reduced:	ClSN2O3C12H19 (1)
Stoich.:	ABC2D3E12F19 (1)
Weight, g/mol:	241.157898
ΔH_f, kcal/mol:	-104.67
Dipole, Da:	8.57
IP(EA), eV:	-9.67(-0.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-(3-methyl-1,4-diazepan-1-yl)isoquinoline

Drug info:

PubChemData

Smile

CCS(=O)(=O)CCN1C(=C(C(=N1)CC(C)C)C=O)Cl

DOS

IR

Vibrations