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GtoPdb Ligand ID: 1421

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 3
Topological polar surface area 59.05
Molecular weight 264.09
XLogP 2.61
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES N#CCc1ccc(cc1OC)c1nc2c(o1)cccc2
Isomeric SMILES N#CCc1ccc(cc1OC)c1nc2c(o1)cccc2
InChI InChI=1S/C16H12N2O2/c1-19-15-10-12(7-6-11(15)8-9-17)16-18-13-4-2-3-5-14(13)20-16/h2-7,10H,8H2,1H3
InChI Key LWSOZPNJUFEDJU-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[4-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]acetonitrile
Database Links Click here for help
CAS Registry No. 540496-84-2 (source: Scifinder)
GtoPdb PubChem SID 135650014
PubChem CID 10192854
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UniChem Compound Search for chemical match using the InChIKey LWSOZPNJUFEDJU-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey LWSOZPNJUFEDJU-UHFFFAOYSA-N