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Chemical ID: 4348995
Chemical ID:
4348995
Name [?]:
2-(4-butoxyphenyl)quinoline-4-carboxylic acid
SMILES [?]:
CCCCOc1ccc(cc1)c2cc(c3ccccc3n2)C(=O)O
InChi [?]:
InChI=1/C20H19NO3/c1-2-3-12-24-15-10-8-14(9-11-15)19-13-17(20(22)23)16-6-4-5-7-18(16)21-19/h4-11,13H,2-3,12H2,1H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,2,3,17,18,16,19,8,10,7,11,4,13,9,6,15,14,20,12,22,21,23,24,5/E:(8,9)(10,11)(22,23)/rA:24nCCCCOCCCCCCCCCCCCCCCNCOO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;s12;d13;s14;s15;d16;s17;d18;d15s19;d12s20;s14;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19NO3 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5422 |
Area: | 545.795 |
Solvation: | -3.10273 |
Coulombic: | -42.7567 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 321.37 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.03 |
LogP (Chemaxon): | 4.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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