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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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7
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Hydrogen bond donors
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5
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Rotatable bonds
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2
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Topological polar surface area
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144.35
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Molecular weight
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268.08
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XLogP
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0.03
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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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OCC1OC(C(C1O)O)c1n[nH]c2c1[nH]cnc2=O
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Isomeric SMILES
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OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)c1n[nH]c2c1[nH]cnc2=O
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InChI
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InChI=1S/C10H12N4O5/c15-1-3-7(16)8(17)9(19-3)5-4-6(14-13-5)10(18)12-2-11-4/h2-3,7-9,15-17H,1H2,(H,13,14)(H,11,12,18)/t3-,7-,8-,9+/m1/s1
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InChI Key
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MTCJZZBQNCXKAP-KSYZLYKTSA-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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