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Chemical ID: 4215839
Chemical ID:
4215839
Name [?]:
6-methylquinoline-2,4-dicarboxylic acid
SMILES [?]:
Cc1ccc2c(c1)c(cc(n2)C(=O)O)C(=O)O
InChi [?]:
InChI=1/C12H9NO4/c1-6-2-3-9-7(4-6)8(11(14)15)5-10(13-9)12(16)17/h2-5H,1H3,(H,14,15)(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,3,4,7,9,2,6,8,5,10,15,12,11,16,17,13,14/E:(14,15)(16,17)/rA:17nCCCCCCCCCCNCOOCOO/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;d9;d5s10;s10;d12;s12;s8;d15;s15;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H9NO4 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.28867 |
Area: | 394.059 |
Solvation: | -2.56279 |
Coulombic: | -61.1824 |
Bond Count [?]
All: | 18 |
Single: | 11 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 231.204 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | -0.28 |
LogP (Chemaxon): | 2.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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