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Chemical ID: 6328582
Chemical ID:
6328582
Name [?]:
2-(4-isobutoxyphenyl)-8-methyl-quinoline-4-carboxylic acid
SMILES [?]:
Cc1cccc2c1nc(cc2C(=O)O)c3ccc(cc3)OCC(C)C
InChi [?]:
InChI=1/C21H21NO3/c1-13(2)12-25-16-9-7-15(8-10-16)19-11-18(21(23)24)17-6-4-5-14(3)20(17)22-19/h4-11,13H,12H2,1-3H3,(H,23,24)
InChi Info:
AuxInfo=1/1/N:24,25,1,4,3,5,16,20,17,19,10,22,23,2,15,18,6,11,9,7,12,8,13,14,21/E:(1,2)(7,8)(9,10)(23,24)/rA:25nCCCCCCCNCCCCOOCCCCCCOCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s9;s6d10;s11;d12;s12;s9;s15;d16;s17;d18;d15s19;s18;s21;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21NO3 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8233 |
Area: | 555.908 |
Solvation: | -3.07444 |
Coulombic: | -42.6739 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 335.396 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.99 |
LogP (Chemaxon): | 5.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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