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Chemical ID: 5242272
Chemical ID:
5242272
Name [?]:
6-hydroxy-2-methyl-quinoline-3,4-dicarboxylic acid
SMILES [?]:
Cc1c(c(c2cc(ccc2n1)O)C(=O)O)C(=O)O
InChi [?]:
InChI=1/C12H9NO5/c1-5-9(11(15)16)10(12(17)18)7-4-6(14)2-3-8(7)13-5/h2-4,14H,1H3,(H,15,16)(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,8,9,6,2,7,5,10,3,4,16,13,11,12,17,18,14,15/E:(15,16)(17,18)/rA:18nCCCCCCCCCCNOCOOCOO/rB:s1;s2;d3;s4;s5;d6;s7;d8;d5s9;d2s10;s7;s4;d13;s13;s3;d16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H9NO5 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.31235 |
Area: | 401.925 |
Solvation: | -3.73577 |
Coulombic: | -73.1254 |
Bond Count [?]
All: | 19 |
Single: | 12 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 247.204 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 1.26 |
LogP (Chemaxon): | 0.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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