TRIMETHOPRIM OXALIC ACID SALT DIHYDRATE

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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 PEXOLKNAMIZUMU-UHFFFAOYSA-N
Smiles O.O.COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC.OC(=O)C(=O)O
InChI
InChI=1S/C14H18N4O3.C2H2O4.2H2O/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15;3-1(4)2(5)6;;/h5-7H,4H2,1-3H3,(H4,15,16,17,18);(H,3,4)(H,5,6);2*1H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H24N4O9
Molecular Weight 416.38
AlogP 1.54
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 105.51
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 21.0

Cross References

Resources Reference
ChEMBL CHEMBL2237501
PubChem 76329875
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