RO5166017   Click here for help

GtoPdb Ligand ID: 5862

Synonyms: RO 5166017 | RO-5166017
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 50.85
Molecular weight 219.14
XLogP 2.23
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCN(c1ccccc1)CC1COC(=N1)N
Isomeric SMILES CCN(c1ccccc1)C[C@H]1COC(=N1)N
InChI InChI=1S/C12H17N3O/c1-2-15(11-6-4-3-5-7-11)8-10-9-16-12(13)14-10/h3-7,10H,2,8-9H2,1H3,(H2,13,14)/t10-/m0/s1
InChI Key PPONHQQJLWPUPH-JTQLQIEISA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(4S)-4-[(N-ethylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine
Synonyms Click here for help
RO 5166017 | RO-5166017
Database Links Click here for help
CAS Registry No. 1048346-74-2 (source: Scifinder)
GtoPdb PubChem SID 178102486
PubChem CID 25016538
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Wikipedia RO5166017