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Chemical ID: 7122817
Chemical ID:
7122817
Name [?]:
2-(3,4-dimethylphenyl)-8-methyl-quinoline-4-carboxylate
SMILES [?]:
Cc1cccc2c1nc(cc2C(=O)[O-])c3ccc(c(c3)C)C
InChi [?]:
InChI=1/C19H17NO2/c1-11-7-8-14(9-13(11)3)17-10-16(19(21)22)15-6-4-5-12(2)18(15)20-17/h4-10H,1-3H3,(H,21,22)/p-1
InChi Info:
AuxInfo=1/1/N:22,1,21,4,3,5,17,16,20,10,18,2,19,15,6,11,9,7,12,8,13,14/E:(21,22)/rA:22nCCCCCCCNCCCCOO-CCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s9;s6d10;s11;d12;s12;s9;s15;d16;s17;d18;d15s19;s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16NO2- |
All Atoms: | 38 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -29.1085 |
Area: | 484.05 |
Solvation: | -41.2098 |
Coulombic: | -9.66784 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 290.336 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.39 |
LogP (Chemaxon): | 5.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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