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Chemical ID: 6328309
Chemical ID:
6328309
Name [?]:
2-(4-butoxyphenyl)-8-methyl-quinoline-4-carboxylic acid
SMILES [?]:
CCCCOc1ccc(cc1)c2cc(c3cccc(c3n2)C)C(=O)O
InChi [?]:
InChI=1/C21H21NO3/c1-3-4-12-25-16-10-8-15(9-11-16)19-13-18(21(23)24)17-7-5-6-14(2)20(17)22-19/h5-11,13H,3-4,12H2,1-2H3,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,22,2,3,17,18,16,8,10,7,11,4,13,19,9,6,15,14,12,20,23,21,24,25,5/E:(8,9)(10,11)(23,24)/rA:25nCCCCOCCCCCCCCCCCCCCCNCCOO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;s12;d13;s14;s15;d16;s17;d18;d15s19;d12s20;s19;s14;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21NO3 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0139 |
Area: | 563.335 |
Solvation: | -3.06952 |
Coulombic: | -42.6739 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 335.396 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.26 |
LogP (Chemaxon): | 5.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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