N-(3,4,5,6-TETRAHYDROPHTHALOYL)-L-THREONINE

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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 TXPLUYUNLZADHI-MUWHJKNJSA-N
Smiles C[C@@H](O)[C@H](N1C(=O)C2=C(CCCC2)C1=O)C(=O)O
InChI
InChI=1S/C12H15NO5/c1-6(14)9(12(17)18)13-10(15)7-4-2-3-5-8(7)11(13)16/h6,9,14H,2-5H2,1H3,(H,17,18)/t6-,9+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H15NO5
Molecular Weight 253.25
AlogP 0.7
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 94.91
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 18.0

Cross References

Resources Reference
ChEMBL CHEMBL2289113
PubChem 76309342
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