METHYL 3-(4-CHLOROPHENYL)PROPANOATE

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Molecule Category Free-form
UNII TX7X2V9HVC
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 YWDQMQUSUGZXMK-UHFFFAOYSA-N
Smiles COC(=O)CCc1ccc(Cl)cc1
InChI
InChI=1S/C10H11ClO2/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-3,5-6H,4,7H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H11ClO2
Molecular Weight 198.65
AlogP 2.84
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 26.3
Heavy Atoms 13.0

Cross References

Resources Reference
ChEMBL CHEMBL2252093
FDA SRS TX7X2V9HVC
PubChem 8027172
SureChEMBL SCHEMBL197699
ZINC ZINC06658064
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