(Z)-1-(4-AMMONIUMHYDROCHLORIDE-2-BUTENYL)URACIL

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Molecule Category Salt-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 DYFZPRHSXZQESW-ODZAUARKSA-N
Smiles Cl.NC\C=C/CN1C=CC(=O)NC1=O
InChI
InChI=1S/C8H11N3O2.ClH/c9-4-1-2-5-11-6-3-7(12)10-8(11)13;/h1-3,6H,4-5,9H2,(H,10,12,13);1H/b2-1-;

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H12ClN3O2
Molecular Weight 217.65
AlogP -1.17
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 75.43
Molecular species BASE
Aromatic Rings 0.0
Heavy Atoms 13.0

Cross References

Resources Reference
ChEMBL CHEMBL2261780
PubChem 76315704
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