REL-(1R,6R)-3-(4-METHOXY-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 WGUAYQGBMWUTRO-NIHIGFJPSA-N
Smiles COc1ccc(C(=O)C2C(=O)C[C@H]3C[C@H]3C2=O)c(c1)[N+](=O)[O-]
InChI
InChI=1S/C15H13NO6/c1-22-8-2-3-9(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 C15H13NO6
Molecular Weight 303.27
AlogP 1.46
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 4.0
Polar Surface Area 106.26
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 22.0

Cross References

Resources Reference
ChEMBL CHEMBL2271113
PubChem 76326913
CONTENTS