Geometry & MOs

Info

ID:	175419
PubChem CID:	75901651
Reduced:	SN2O5C22H22 (1)
Stoich.:	AB2C5D22E22 (1)
Weight, g/mol:	458.338267
ΔH_f, kcal/mol:	-147.47
Dipole, Da:	6.11
IP(EA), eV:	-9.1(-1.33)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[4-(cyclohexylmethyl)-1,4-diazepan-1-ium-1-yl]-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide

Drug info:

PubChemData

Smile

CC1CCCCN1S(=O)(=O)C2=CC=C(C=C2)C(=O)NC3=CC4=C(C=C3)OC(=O)C=C4

DOS

IR

Vibrations