(-)-MYCORRHIZIN A

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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 CQHWXFJMBUFHLX-CUKLMZDVSA-N
Smiles C\C=C(/Cl)\C1=CC(=O)[C@@]23C[C@@H]2C(C)(C)O[C@@]3(O)C1=O
InChI
InChI=1S/C14H15ClO4/c1-4-8(15)7-5-10(16)13-6-9(13)12(2,3)19-14(13,18)11(7)17/h4-5,9,18H,6H2,1-3H3/b8-4-/t9-,13-,14+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H15ClO4
Molecular Weight 282.72
AlogP 1.59
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 63.6
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 19.0

Cross References

Resources Reference
ChEMBL CHEMBL2287549
PubChem 76316483
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