[[(5AS,8AS,9R)-8-OXO-9-(3,4,5-TRIMETHOXYPHENYL)-5A,6,8A,9-TETRAHYDROISOBENZOFURO[6,5-F][1,3]BENZODIOXOL-5-YLIDENE]AMINO]3-NITROBENZENESULFONATE

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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 LCSQKZZRJDCCEB-SQKWZLBLSA-N
Smiles COc1cc(cc(OC)c1OC)[C@H]2[C@H]3[C@H](COC3=O)\C(=N/OS(=O)(=O)C)\c4cc5OCOc5cc24
InChI
InChI=1S/C23H23NO10S/c1-28-17-5-11(6-18(29-2)22(17)30-3)19-12-7-15-16(33-10-32-15)8-13(12)21(24-34-35(4,26)27)14-9-31-23(25)20(14)19/h5-8,14,19-20H,9-10H2,1-4H3/b24-21-/t14-,19+,20+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H23NO10S
Molecular Weight 505.49
AlogP 2.33
Hydrogen Bond Acceptor 11.0
Number of Rotational Bond 6.0
Polar Surface Area 136.56
Heavy Atoms 35.0

Cross References

Resources Reference
ChEMBL CHEMBL2229977
PubChem 66561113
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