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Chemical ID: 5147911
Chemical ID:
5147911
Name [?]:
6-ethyl-2-(4-isopropylphenyl)-quinoline-4-carboxylic acid
SMILES [?]:
CCc1ccc2c(c1)c(cc(n2)c3ccc(cc3)C(C)C)C(=O)O
InChi [?]:
InChI=1/C21H21NO2/c1-4-14-5-10-19-17(11-14)18(21(23)24)12-20(22-19)16-8-6-15(7-9-16)13(2)3/h5-13H,4H2,1-3H3,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,20,21,2,4,15,17,14,18,5,8,10,19,3,16,13,7,9,6,11,22,12,23,24/E:(2,3)(6,7)(8,9)(23,24)/rA:24nCCCCCCCCCCCNCCCCCCCCCCOO/rB:s1;s2;s3;d4;s5;s6;d3s7;d7;s9;d10;d6s11;s11;s13;d14;s15;d16;d13s17;s16;s19;s19;s9;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21NO2 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5595 |
Area: | 539.251 |
Solvation: | -1.92178 |
Coulombic: | -36.0456 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 319.397 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.07 |
LogP (Chemaxon): | 5.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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