General Information of the Compound
| Compound ID |
CP0742609
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| Compound Name |
2-[[(1R)-3-Amino-1-phenylpropyl]oxy]-4-chloro-5-fluorobenzonitrile oxalate
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| Structure |
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| Formula |
C18H16ClFN2O5
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| Molecular Weight |
394.786
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| Canonical SMILES |
N#Cc1cc(F)c(Cl)cc1O[C@H](CCN)c1ccccc1.O=C(O)C(=O)O
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| InChI |
InChI=1S/C16H14ClFN2O.C2H2O4/c17-13-9-16(12(10-20)8-14(13)18)21-15(6-7-19)11-4-2-1-3-5-11;3-1(4)2(5)6/h1-5,8-9,15H,6-7,19H2;(H,3,4)(H,5,6)/t15-;/m1./s1
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| InChIKey |
PAHRBTYOMQPLOY-XFULWGLBSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound