General Information of the Compound
| Compound ID |
CP0902111
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| Compound Name |
2-(3,4-Dimethylphenyl)-N-methyl-N-(prop-2-yn-1-yl)prop-2-en-1-aminium Carboxyformate
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| Structure |
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| Formula |
C17H21NO4
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| Molecular Weight |
303.358
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| Canonical SMILES |
C#CCN(C)CC(=C)c1ccc(C)c(C)c1.O=C(O)C(=O)O
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| InChI |
InChI=1S/C15H19N.C2H2O4/c1-6-9-16(5)11-14(4)15-8-7-12(2)13(3)10-15;3-1(4)2(5)6/h1,7-8,10H,4,9,11H2,2-3,5H3;(H,3,4)(H,5,6)
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| InChIKey |
ZZWWGYKUFAQKIE-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