Geometry & MOs

Info

ID:	65321
PubChem CID:	29214636
Reduced:	SN3O3C17H25 (1)
Stoich.:	AB3C3D17E25 (1)
Weight, g/mol:	496.227003
ΔH_f, kcal/mol:	-95.03
Dipole, Da:	6.7
IP(EA), eV:	-8.37(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

methyl 3-(1-benzothiophen-2-ylmethyl)-9-[[(3S)-1-methylpiperidin-1-ium-3-yl]methoxy]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

Drug info:

PubChemData

Smile

CCCCNC(=S)N(C)NC(=O)CC1=C(C=CC(=C1)C(=O)C)OC

DOS

IR

Vibrations