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Chemical ID: 4119746
Chemical ID:
4119746
Name [?]:
2-isobutylquinoline-4-carboxylic acid
SMILES [?]:
CC(C)Cc1cc(c2ccccc2n1)C(=O)O
InChi [?]:
InChI=1/C14H15NO2/c1-9(2)7-10-8-12(14(16)17)11-5-3-4-6-13(11)15-10/h3-6,8-9H,7H2,1-2H3,(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,3,10,11,9,12,4,6,2,5,8,7,13,15,14,16,17/E:(1,2)(16,17)/rA:17nCCCCCCCCCCCCCNCOO/rB:s1;s2;s2;s4;s5;d6;s7;s8;d9;s10;d11;d8s12;d5s13;s7;d15;s15;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H15NO2 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.48025 |
Area: | 404.545 |
Solvation: | -1.63339 |
Coulombic: | -34.2363 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 229.274 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.38 |
LogP (Chemaxon): | 2.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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