General Information of the Compound
| Compound ID |
CP0270645
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| Compound Name |
isoquinoline N-oxide, 47
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| Structure |
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| Formula |
C21H14ClF2N3O2S
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| Molecular Weight |
445.878
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| Canonical SMILES |
Cc1ncsc1C(=O)N(Cc1c[n+]([O-])cc2c(F)c(F)ccc12)c1cccc(Cl)c1
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| InChI |
InChI=1S/C21H14ClF2N3O2S/c1-12-20(30-11-25-12)21(28)27(15-4-2-3-14(22)7-15)9-13-8-26(29)10-17-16(13)5-6-18(23)19(17)24/h2-8,10-11H,9H2,1H3
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| InChIKey |
IAZZGPMUNCIVOE-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: PT01406, Nitric oxide synthase 1
Protein ID: PT01856, Nitric oxide synthase 3
Protein ID: PT01472, Nitric oxide synthase, inducible
Protein ID: PT01718, Nitric oxide synthase, inducible