Geometry & MOs

Info

ID:	55775
PubChem CID:	17396490
Reduced:	ClSN3O5C20H22 (1)
Stoich.:	ABC3D5E20F22 (1)
Weight, g/mol:	458.187543
ΔH_f, kcal/mol:	-148.0
Dipole, Da:	1.29
IP(EA), eV:	-9.18(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[3-(azepan-1-ylsulfonyl)phenyl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone

Drug info:

PubChemData

Smile

CCS(=O)(=O)N1CC2=CC=CC=C2CC1C(=O)NNC(=O)C3=C(C=CC(=C3)Cl)OC

DOS

IR

Vibrations