Geometry & MOs

Info

ID:	287905
PubChem CID:	104298322
Reduced:	NSO2C17H21 (1)
Stoich.:	ABC2D17E21 (1)
Weight, g/mol:	287.152144
ΔH_f, kcal/mol:	-43.48
Dipole, Da:	5.9
IP(EA), eV:	-8.65(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)C(=O)N2CCCSCC2)C#CCCO

DOS

IR

Vibrations