N-NITROSO-2,6-DICARBETHOXY-3,5-BIS(1H PYRROLE-2-YL)TETRAHYDRO-1,4-THIAZINE-1,1-DIOXIDE

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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 AUORCXZRVCYGAV-UHFFFAOYSA-N
Smiles CCOC(=O)C1C(N(N=O)C(C(C(=O)OCC)S1(=O)=O)c2ccc[nH]2)c3ccc[nH]3
InChI
InChI=1S/C18H22N4O7S/c1-3-28-17(23)15-13(11-7-5-9-19-11)22(21-25)14(12-8-6-10-20-12)16(30(15,26)27)18(24)29-4-2/h5-10,13-16,19-20H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H22N4O7S
Molecular Weight 438.45
AlogP 1.67
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 159.37
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 30.0

Cross References

Resources Reference
ChEMBL CHEMBL2234035
PubChem 76322567
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