Metabolite N-Acetyl-5-hydroxytryptamine sulfate

Name
N-Acetyl-5-hydroxytryptamine sulfate
HMDB ID
HMDB60834
Description
Not Available
Structure
Thumb
CAS number
Not Available
Weight
Average: 298.315
Monoisotopic: 298.062342258
Chemical Formula
C12H14N2O5S
InChI Key
UCAJZNVFRVLULS-UHFFFAOYSA-N
InChI
InChI=1S/C12H14N2O5S/c1-8(15)13-5-4-9-7-14-12-3-2-10(6-11(9)12)19-20(16,17)18/h2-3,6-7,14H,4-5H2,1H3,(H,13,15)(H,16,17,18)
IUPAC Name
[3-(2-acetamidoethyl)-1H-indol-5-yl]oxidanesulfonic acid
SMILES
CC(=O)NCCC1=CNC2=C1C=C(OS(O)(=O)=O)C=C2
Reactions
Predicted Properties
PropertyValueSource
Water Solubility0.0484 mg/mLALOGPS
logP-0.62ALOGPS
logP-1.1ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)-1.9ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area108.49 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity71.79 m3·mol-1ChemAxon
Polarizability28.64 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon