2-methylhistamine   Click here for help

GtoPdb Ligand ID: 1268

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 4
Topological polar surface area 102.5
Molecular weight 221.08
XLogP -0.45
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OCCN1CN(CO)C(=S)N(C1)CO
Isomeric SMILES OCCN1CN(CO)C(=S)N(C1)CO
InChI InChI=1S/C7H15N3O3S/c11-2-1-8-3-9(5-12)7(14)10(4-8)6-13/h11-13H,1-6H2
InChI Key ZGUKXHGPXOTTSU-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
5-(2-hydroxyethyl)-1,3-bis(hydroxymethyl)-1,3,5-triazinane-2-thione
Database Links Click here for help
GtoPdb PubChem SID 135649707
PubChem CID 92613
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