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Chemical ID: 6420291
Chemical ID:
6420291
Name [?]:
5-[4-(2,6-dimethylpyrimidin-4-yl)aminophenyl]azoquinolin-8-ol
SMILES [?]:
Cc1cc(nc(n1)C)Nc2ccc(cc2)N=Nc3ccc(c4c3cccn4)O
InChi [?]:
InChI=1/C21H18N6O/c1-13-12-20(24-14(2)23-13)25-15-5-7-16(8-6-15)26-27-18-9-10-19(28)21-17(18)4-3-11-22-21/h3-12,28H,1-2H3,(H,23,24,25)
InChi Info:
AuxInfo=1/1/N:1,8,25,24,11,15,12,14,19,20,26,3,2,6,10,13,23,18,21,4,22,27,7,5,9,16,17,28/E:(5,6)(7,8)/rA:28nCCCCNCNCNCCCCCCNNCCCCCCCCCNO/rB:s1;s2;d3;s4;d5;d2s6;s6;s4;s9;s10;d11;s12;d13;d10s14;s13;w16;s17;s18;d19;s20;d21;d18s22;s23;d24;s25;s22d26;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H18N6O |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2569 |
Area: | 572.818 |
Solvation: | -4.06351 |
Coulombic: | -45.3305 |
Bond Count [?]
All: | 31 |
Single: | 19 |
Double: | 12 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 370.407 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 4.11 |
LogP (Chemaxon): | 4.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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