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Chemical ID: 5578959
Chemical ID:
5578959
Name [?]:
4-hydroxy-1-methyl-3-[5-oxo-4-(p-tolylaminoimino)-1H-pyrazol-3-yl]-quinolin-2-one
SMILES [?]:
Cc1ccc(cc1)NN=C2C(=NNC2=O)c3c(c4ccccc4n(c3=O)C)O
InChi [?]:
InChI=1/C20H17N5O3/c1-11-7-9-12(10-8-11)21-23-17-16(22-24-19(17)27)15-18(26)13-5-3-4-6-14(13)25(2)20(15)28/h3-10,21,26H,1-2H3,(H,23,24,27)
InChi Info:
AuxInfo=1/1/N:1,27,20,21,19,22,3,7,4,6,2,5,18,23,16,11,10,17,14,25,8,12,9,13,24,28,15,26/E:(7,8)(9,10)/rA:28nCCCCCCCNNCCNNCOCCCCCCCCNCOCO/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;w9;s10;d11;s12;s10s13;d14;s11;d16;s17;s18;d19;s20;d21;d18s22;s23;s16s24;d25;s24;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17N5O3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2271 |
Area: | 560.624 |
Solvation: | -3.78852 |
Coulombic: | -63.3324 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 375.381 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 7 |
XLogP: | 3.76 |
LogP (Chemaxon): | 4.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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