4-METHOXY-N,N-DIMETHYL-N'-TOSYLBENZIMIDAMIDE

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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 SCYHOZIHSHRBMM-ZCXUNETKSA-N
Smiles COc1ccc(cc1)\C(=N\S(=O)(=O)c2ccc(C)cc2)\N(C)C
InChI
InChI=1S/C17H20N2O3S/c1-13-5-11-16(12-6-13)23(20,21)18-17(19(2)3)14-7-9-15(22-4)10-8-14/h5-12H,1-4H3/b18-17-

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H20N2O3S
Molecular Weight 332.42
AlogP 2.48
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 5.0
Polar Surface Area 67.35
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 23.0

Cross References

Resources Reference
ChEMBL CHEMBL2286569
PubChem 76309168
CONTENTS