(2S)-2-({[4-HYDROXY-7-(TRIFLUOROMETHYL)-3-QUINOLYL]CARBONYL}AMINO)-3-PHENYL PROPANOICACID

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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 LHMPMAVHDPNAHI-INIZCTEOSA-N
Smiles OC(=O)[C@H](Cc1ccccc1)NC(=O)c2cnc3cc(ccc3c2O)C(F)(F)F
InChI
InChI=1S/C20H15F3N2O4/c21-20(22,23)12-6-7-13-15(9-12)24-10-14(17(13)26)18(27)25-16(19(28)29)8-11-4-2-1-3-5-11/h1-7,9-10,16H,8H2,(H,24,26)(H,25,27)(H,28,29)/t16-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H15F3N2O4
Molecular Weight 404.34
AlogP 3.45
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 99.52
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 29.0

Cross References

Resources Reference
ChEMBL CHEMBL2283194
PubChem 76327244
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