General Information of the Compound
| Compound ID |
CP0784876
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| Compound Name |
S-(4-Carboxybenzyl)isothiourea hydrochloride
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| Structure |
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| Formula |
C9H11ClN2O2S
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| Molecular Weight |
246.719
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| Canonical SMILES |
Cl.N=C(N)SCc1ccc(C(=O)O)cc1
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| InChI |
InChI=1S/C9H10N2O2S.ClH/c10-9(11)14-5-6-1-3-7(4-2-6)8(12)13;/h1-4H,5H2,(H3,10,11)(H,12,13);1H
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| InChIKey |
HPNJQYNCSUCORC-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