Geometry & MOs

Info

ID:	369895
PubChem CID:	127336667
Reduced:	ClS2N4O4C13H15 (1)
Stoich.:	AB2C4D4E13F15 (1)
Weight, g/mol:	384.1452
ΔH_f, kcal/mol:	-95.8
Dipole, Da:	5.23
IP(EA), eV:	-9.5(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[2-hydroxy-2-(oxan-4-yl)ethyl]urea

Drug info:

PubChemData

Smile

C1CN(CCN1S(=O)(=O)C2=CC=CC=C2Cl)S(=O)(=O)C3=CN=CN3

DOS

IR

Vibrations