N-(3-METHYLFUROXAN-4-YL)METHYLENEANILINE

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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 QYUQBAFNYSKIJX-YRNVUSSQSA-N
Smiles Cc1c(\C=N\c2ccccc2)no[n+]1[O-]
InChI
InChI=1S/C10H9N3O2/c1-8-10(12-15-13(8)14)7-11-9-5-3-2-4-6-9/h2-7H,1H3/b11-7+

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H9N3O2
Molecular Weight 203.2
AlogP -0.75
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 63.85
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 15.0

Cross References

Resources Reference
ChEMBL CHEMBL2271502
CONTENTS