Geometry & MOs

Info

ID:	287904
PubChem CID:	104298305
Reduced:	NO2C18H23 (1)
Stoich.:	AB2C18D23 (1)
Weight, g/mol:	303.1293
ΔH_f, kcal/mol:	-57.34
Dipole, Da:	4.62
IP(EA), eV:	-9.27(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]-(1,4-thiazepan-4-yl)methanone

Drug info:

PubChemData

Smile

CCC1CCCN1C(=O)C2=CC(=C(C=C2)C#CCCO)C

DOS

IR

Vibrations