Geometry & MOs

Info

ID:	931
PubChem CID:	3547
Reduced:	SO2N3C14H17 (1)
Stoich.:	AB2C3D14E17 (1)
Weight, g/mol:	291.104148
ΔH_f, kcal/mol:	-27.84
Dipole, Da:	4.77
IP(EA), eV:	-9.12(-1.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(1,4-diazepan-1-ylsulfonyl)isoquinoline

Drug info:

PubChemData

Smile

C1CNCCN(C1)S(=O)(=O)C2=CC=CC3=C2C=CN=C3

DOS

IR

Vibrations