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Chemical ID: 6329892
Chemical ID:
6329892
Name [?]:
6-methyl-2-(4-sec-butylphenyl)-quinoline-4-carboxylic acid
SMILES [?]:
CCC(C)c1ccc(cc1)c2cc(c3cc(ccc3n2)C)C(=O)O
InChi [?]:
InChI=1/C21H21NO2/c1-4-14(3)15-6-8-16(9-7-15)20-12-18(21(23)24)17-11-13(2)5-10-19(17)22-20/h5-12,14H,4H2,1-3H3,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,21,4,2,17,6,10,7,9,18,15,12,16,3,5,8,14,13,19,11,22,20,23,24/E:(6,7)(8,9)(23,24)/rA:24cCCCCCCCCCCCCCCCCCCCNCCOO/rB:s1;s2;s3;s3;s5;d6;s7;d8;d5s9;s8;s11;d12;s13;s14;d15;s16;d17;d14s18;d11s19;s16;s13;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21NO2 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.5525 |
Area: | 539.42 |
Solvation: | -1.93302 |
Coulombic: | -36.0383 |
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: | 6.18 |
LogP (Chemaxon): | 5.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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