Geometry & MOs

Info

ID:	243173
PubChem CID:	99216387
Reduced:	SN3O4C16H21 (1)
Stoich.:	AB3C4D16E21 (1)
Weight, g/mol:	422.079256
ΔH_f, kcal/mol:	-67.23
Dipole, Da:	7.4
IP(EA), eV:	-8.91(-1.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophen-3-yl]-(1,4-thiazepan-4-yl)methanone

Drug info:

PubChemData

Smile

C1CN(CCSC1)C(=O)C2=C(C=CC(=C2)[N+](=O)[O-])N3CCOCC3

DOS

IR

Vibrations