Synonyms: [3H]A 804598
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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5
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Hydrogen bond donors
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2
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Rotatable bonds
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5
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Topological polar surface area
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73.1
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Molecular weight
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315.15
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XLogP
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3.67
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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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N#CN=C(Nc1cccc2c1cccn2)NC(c1ccccc1)C
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Isomeric SMILES
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N#C/N=C(\Nc1cccc2c1cccn2)/N[C@H](c1ccc(cc1)[3H])C
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InChI
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InChI=1S/C19H17N5/c1-14(15-7-3-2-4-8-15)23-19(22-13-20)24-18-11-5-10-17-16(18)9-6-12-21-17/h2-12,14H,1H3,(H2,22,23,24)/t14-/m0/s1/i2T
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InChI Key
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PQYCRDPLPKGSME-MEVLSXKGSA-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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