Geometry & MOs

Info

ID:	396815
PubChem CID:	135029271
Reduced:	NOH23C29 (1)
Stoich.:	ABC23D29 (1)
Weight, g/mol:	303.1293
ΔH_f, kcal/mol:	83.02
Dipole, Da:	0.92
IP(EA), eV:	-8.25(-0.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[(E)-3-(2-sulfanylideneazepan-1-yl)prop-1-enyl]phenyl] acetate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)/C=C/C2=C(C3=CC=CC=C3N2)C(C4=CC=CC=C4)C5=CC=CC=C5O

DOS

IR

Vibrations