4-[2-(4-HYDROXYPHENYL)-3-BUTYNYL]PHENOL

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key MXIFCKWMUUNDJR-UHFFFAOYSA-N
Smiles Oc1ccc(CC(C#C)c2ccc(O)cc2)cc1
InChI
InChI=1S/C16H14O2/c1-2-13(14-5-9-16(18)10-6-14)11-12-3-7-15(17)8-4-12/h1,3-10,13,17-18H,11H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H14O2
Molecular Weight 238.28
AlogP 4.67
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 40.46
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 18.0

Cross References

Resources Reference
ChEMBL CHEMBL334798
PubChem 10955612
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