Synonyms: MCC-555 | MCC555 | RWJ-241947
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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3
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Hydrogen bond donors
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1
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Rotatable bonds
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5
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Topological polar surface area
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80.7
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Molecular weight
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381.08
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XLogP
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4.08
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No. Lipinski's rules broken
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0
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Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
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SMILES / InChI / InChIKey
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Canonical SMILES
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O=C1NC(=O)C(S1)Cc1ccc2c(c1)ccc(c2)OCc1ccccc1F
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Isomeric SMILES
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O=C1NC(=O)C(S1)Cc1ccc2c(c1)ccc(c2)OCc1ccccc1F
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InChI
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InChI=1S/C21H16FNO3S/c22-18-4-2-1-3-16(18)12-26-17-8-7-14-9-13(5-6-15(14)11-17)10-19-20(24)23-21(25)27-19/h1-9,11,19H,10,12H2,(H,23,24,25)
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InChI Key
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PKWDZWYVIHVNKS-UHFFFAOYSA-N
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Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
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