6-(BENZO[D][1,3]DIOXOL-5-YL)-4,5-DIHYDRO-4-(4-METHOXYPHENYL)-2H-INDAZOL-3-OL

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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 HCRSZCMEVZQTNW-UHFFFAOYSA-N
Smiles COc1ccc(cc1)C2CC(=Cc3n[nH]c(O)c23)c4ccc5OCOc5c4
InChI
InChI=1S/C21H18N2O4/c1-25-15-5-2-12(3-6-15)16-8-14(9-17-20(16)21(24)23-22-17)13-4-7-18-19(10-13)27-11-26-18/h2-7,9-10,16H,8,11H2,1H3,(H2,22,23,24)

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H18N2O4
Molecular Weight 362.38
AlogP 4.17
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 76.6
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 27.0

Cross References

Resources Reference
ChEMBL CHEMBL2272764
PubChem 71570654
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