2-(6-METHOXYNAPHTHALEN-2-YL)-N-(4AHPHENOTHIAZIN-7-YL)PROPANAMIDE

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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 UGOOKPGYFRGNIE-UHFFFAOYSA-N
Smiles COc1ccc2cc(ccc2c1)C(C)C(=O)Nc3ccc4Nc5ccccc5Sc4c3
InChI
InChI=1S/C26H22N2O2S/c1-16(17-7-8-19-14-21(30-2)11-9-18(19)13-17)26(29)27-20-10-12-23-25(15-20)31-24-6-4-3-5-22(24)28-23/h3-16,28H,1-2H3,(H,27,29)

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H22N2O2S
Molecular Weight 426.53
AlogP 5.84
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 75.66
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 31.0

Cross References

Resources Reference
ChEMBL CHEMBL2281769
PubChem 76334353
CONTENTS