General Information of the Compound
| Compound ID |
CP0849789
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| Compound Name |
2-[2-(2-Carbamimidoylsulfanylmethyl-4-chloro-phenoxy)-5-nitro-benzyl]-isothiourea hydrobromide
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| Structure |
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| Formula |
C16H17BrClN5O3S2
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| Molecular Weight |
506.835
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| Canonical SMILES |
Br.N=C(N)SCc1cc(Cl)ccc1Oc1ccc([N+](=O)[O-])cc1CSC(=N)N
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| InChI |
InChI=1S/C16H16ClN5O3S2.BrH/c17-11-1-3-13(9(5-11)7-26-15(18)19)25-14-4-2-12(22(23)24)6-10(14)8-27-16(20)21;/h1-6H,7-8H2,(H3,18,19)(H3,20,21);1H
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| InChIKey |
JPXSIYMBWGXBSL-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