General Information of the Compound
| Compound ID |
CP0914123
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| Compound Name |
2-(3-Chloro-4-fluorophenyl)-N-methyl-N-(prop-2-yn-1-yl)prop-2-en-1-aminium Carboxyformate
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| Structure |
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| Formula |
C15H15ClFNO4
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| Molecular Weight |
327.739
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| Canonical SMILES |
C#CCN(C)CC(=C)c1ccc(F)c(Cl)c1.O=C(O)C(=O)O
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| InChI |
InChI=1S/C13H13ClFN.C2H2O4/c1-4-7-16(3)9-10(2)11-5-6-13(15)12(14)8-11;3-1(4)2(5)6/h1,5-6,8H,2,7,9H2,3H3;(H,3,4)(H,5,6)
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| InChIKey |
YJBOQSCTVNRYFB-UHFFFAOYSA-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
Protein ID: PT00918, Amine oxidase [flavin-containing] A
Protein ID: PT01362, Amine oxidase [flavin-containing] B