REL-(1R,6R)-3-(4-(METHYLSULFONYL)-2-NITROBENZOYL)BICYCLO[4.1.0]HEPTANE-2,4-DIONE

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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 NDQWBYOLPHKHGX-NIHIGFJPSA-N
Smiles CS(=O)(=O)c1ccc(C(=O)C2C(=O)C[C@H]3C[C@H]3C2=O)c(c1)[N+](=O)[O-]
InChI
InChI=1S/C15H13NO7S/c1-24(22,23)8-2-3-9(11(6-8)16(20)21)14(18)13-12(17)5-7-4-10(7)15(13)19/h2-3,6-7,10,13H,4-5H2,1H3/t7-,10-,13?/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H13NO7S
Molecular Weight 351.33
AlogP 1.0
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 4.0
Polar Surface Area 139.54
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 24.0

Cross References

Resources Reference
ChEMBL CHEMBL2271115
PubChem 76315993
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