Synonyms: J 104118
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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6
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Hydrogen bond donors
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3
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Rotatable bonds
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12
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Topological polar surface area
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103.7
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Molecular weight
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545.12
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XLogP
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5.9
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No. Lipinski's rules broken
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2
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SMILES / InChI / InChIKey
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Canonical SMILES
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O=C(CC(C(=O)O)CC(=O)O)NC(C(c1ccc(c(c1)F)c1ccccc1)Cc1ccc(c(c1)Cl)Cl)C
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Isomeric SMILES
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O=C(C[C@H](C(=O)O)CC(=O)O)N[C@H]([C@H](c1ccc(c(c1)F)c1ccccc1)Cc1ccc(c(c1)Cl)Cl)C
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InChI
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InChI=1S/C28H26Cl2FNO5/c1-16(32-26(33)14-20(28(36)37)15-27(34)35)22(11-17-7-10-23(29)24(30)12-17)19-8-9-21(25(31)13-19)18-5-3-2-4-6-18/h2-10,12-13,16,20,22H,11,14-15H2,1H3,(H,32,33)(H,34,35)(H,36,37)/t16-,20-,22+/m0/s1
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InChI Key
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NBRLADMQSZWKGO-XUEUYAKLSA-N
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