4,5-DIHYDROXY-N,N-DIMETHYL-9,10-DIHYDRO ANTHRACENE-2-CARBOXAMIDE

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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 SYFUYXDWNQNZAN-UHFFFAOYSA-N
Smiles CN(C)C(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1
InChI
InChI=1S/C17H13NO5/c1-18(2)17(23)8-6-10-14(12(20)7-8)16(22)13-9(15(10)21)4-3-5-11(13)19/h3-7,19-20H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H13NO5
Molecular Weight 311.29
AlogP 1.74
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 94.91
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 23.0

Cross References

Resources Reference
ChEMBL CHEMBL2297777
PubChem 76316789
CONTENTS