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Chemical ID: 5149316
Chemical ID:
5149316
Name [?]:
8-methyl-2-(4-tert-butylphenyl)-quinoline-4-carboxylic acid
SMILES [?]:
Cc1cccc2c1nc(cc2C(=O)O)c3ccc(cc3)C(C)(C)C
InChi [?]:
InChI=1/C21H21NO2/c1-13-6-5-7-16-17(20(23)24)12-18(22-19(13)16)14-8-10-15(11-9-14)21(2,3)4/h5-12H,1-4H3,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,22,23,24,4,3,5,16,20,17,19,10,2,15,18,6,11,9,7,12,21,8,13,14/E:(2,3,4)(8,9)(10,11)(23,24)/rA:24nCCCCCCCNCCCCOOCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s9;s6d10;s11;d12;s12;s9;s15;d16;s17;d18;d15s19;s18;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21NO2 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2182 |
Area: | 525.952 |
Solvation: | -1.93065 |
Coulombic: | -36.0755 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 319.397 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.81 |
LogP (Chemaxon): | 5.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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