General Information of the Compound
| Compound ID |
CP0040335
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| Compound Name |
5-(phenylthio)-9H-pyrimido[4,5-b]indole-2,4-diamine
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| Structure |
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| Formula |
C16H13N5S
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| Molecular Weight |
307.382
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| Canonical SMILES |
Nc1nc(N)c2c(n1)[nH]c1cccc(Sc3ccccc3)c21
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| InChI |
InChI=1S/C16H13N5S/c17-14-13-12-10(19-15(13)21-16(18)20-14)7-4-8-11(12)22-9-5-2-1-3-6-9/h1-8H,(H5,17,18,19,20,21)
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| InChIKey |
DXZCXZCCPLYVDG-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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