General Information of the Compound
Compound ID |
CP0013024
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Compound Name |
(E)-3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]prop-2-enenitrile
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Structure |
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Formula |
C21H19N5O
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Molecular Weight |
357.417
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Canonical SMILES |
N#C\C=C\c1ccc(o1)-c1nc2cnc3[nH]ccc3c2n1C1CCCCC1
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InChI |
InChI=1S/C21H19N5O/c22-11-4-7-15-8-9-18(27-15)21-25-17-13-24-20-16(10-12-23-20)19(17)26(21)14-5-2-1-3-6-14/h4,7-10,12-14H,1-3,5-6H2,(H,23,24)/b7-4+
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InChIKey |
UUVPPNMLZDVPOR-QPJJXVBHSA-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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ChEMBL ID |