Geometry & MOs

Info

ID:	59096
PubChem CID:	24770909
Reduced:	ClO2N3C21H24 (1)
Stoich.:	AB2C3D21E24 (1)
Weight, g/mol:	353.096476
ΔH_f, kcal/mol:	-16.69
Dipole, Da:	5.12
IP(EA), eV:	-9.0(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-chloro-5-[[(2S)-2-methyl-1,4-diazocan-1-yl]sulfonyl]isoquinoline

Drug info:

PubChemData

Smile

C1CC(C1)N2CCCN(CC2)C(=O)C3=CN=C(C=C3)OC4=CC=CC=C4Cl

DOS

IR

Vibrations