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Chemical ID: 5578937
Chemical ID:
5578937
Name [?]:
4-hydroxy-1-methyl-3-[5-oxo-4-(pyrimidin-2-ylaminomethylene)-1H-pyrazol-3-yl]-quinolin-2-one
SMILES [?]:
Cn1c2ccccc2c(c(c1=O)C3=NNC(=O)C3=CNc4ncccn4)O
InChi [?]:
InChI=1/C18H14N6O3/c1-24-12-6-3-2-5-10(12)15(25)13(17(24)27)14-11(16(26)23-22-14)9-21-18-19-7-4-8-20-18/h2-9,25H,1H3,(H,23,26)(H,19,20,21)
InChi Info:
AuxInfo=1/1/N:1,6,5,24,7,4,23,25,19,8,18,3,10,13,9,16,11,21,22,26,20,14,15,2,27,17,12/E:(7,8)(19,20)/rA:27nCNCCCCCCCCCOCNNCOCCNCNCCCNO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s2s10;d11;s10;d13;s14;s15;d16;s13s16;w18;s19;s20;s21;d22;s23;d24;d21s25;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H14N6O3 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.09483 |
Area: | 540.688 |
Solvation: | -4.42236 |
Coulombic: | -73.7154 |
Bond Count [?]
All: | 30 |
Single: | 19 |
Double: | 11 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 362.342 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | 1.24 |
LogP (Chemaxon): | 1.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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