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Chemical ID: 5147940
Chemical ID:
5147940
Name [?]:
6-ethyl-2-(4-tert-butylphenyl)-quinoline-4-carboxylic acid
SMILES [?]:
CCc1ccc2c(c1)c(cc(n2)c3ccc(cc3)C(C)(C)C)C(=O)O
InChi [?]:
InChI=1/C22H23NO2/c1-5-14-6-11-19-17(12-14)18(21(24)25)13-20(23-19)15-7-9-16(10-8-15)22(2,3)4/h6-13H,5H2,1-4H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,20,21,22,2,4,14,18,15,17,5,8,10,3,13,16,7,9,6,11,23,19,12,24,25/E:(2,3,4)(7,8)(9,10)(24,25)/rA:25nCCCCCCCCCCCNCCCCCCCCCCCOO/rB:s1;s2;s3;d4;s5;s6;d3s7;d7;s9;d10;d6s11;s11;s13;d14;s15;d16;d13s17;s16;s19;s19;s19;s9;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H23NO2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9263 |
Area: | 553.987 |
Solvation: | -1.92341 |
Coulombic: | -36.2762 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 333.424 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.49 |
LogP (Chemaxon): | 6.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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