Geometry & MOs

Info

ID:	131540
PubChem CID:	51223001
Reduced:	NO2C11H13 (2)
Stoich.:	AB2C11D13 (2)
Weight, g/mol:	357.103479
ΔH_f, kcal/mol:	-146.92
Dipole, Da:	3.17
IP(EA), eV:	-9.05(-0.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-hydroxypropoxy]benzonitrile

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2(C(=O)N(C(=O)N2)CC(COC3=C(C=CC=C3C)C)O)C

DOS

IR

Vibrations