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Chemical ID: 6330128
Chemical ID:
6330128
Name [?]:
2-(3-isopropoxyphenyl)-6-methyl-quinoline-4-carboxylic acid
SMILES [?]:
Cc1ccc2c(c1)c(cc(n2)c3cccc(c3)OC(C)C)C(=O)O
InChi [?]:
InChI=1/C20H19NO3/c1-12(2)24-15-6-4-5-14(10-15)19-11-17(20(22)23)16-9-13(3)7-8-18(16)21-19/h4-12H,1-3H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:20,21,1,14,13,15,3,4,7,17,9,19,2,12,16,6,8,5,10,22,11,23,24,18/E:(1,2)(22,23)/rA:24nCCCCCCCCCCNCCCCCCOCCCCOO/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;d9;d5s10;s10;s12;d13;s14;d15;d12s16;s16;s18;s19;s19;s8;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19NO3 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3212 |
Area: | 532.575 |
Solvation: | -2.9932 |
Coulombic: | -42.135 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 321.37 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.0 |
LogP (Chemaxon): | 4.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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