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Chemical ID: 6718388
Chemical ID:
6718388
Name [?]:
2-(4-isopropylphenyl)-3-methyl-quinoline-4-carboxylate
SMILES [?]:
Cc1c(c2ccccc2nc1c3ccc(cc3)C(C)C)C(=O)[O-]
InChi [?]:
InChI=1/C20H19NO2/c1-12(2)14-8-10-15(11-9-14)19-13(3)18(20(22)23)16-6-4-5-7-17(16)21-19/h4-12H,1-3H3,(H,22,23)/p-1
InChi Info:
AuxInfo=1/1/N:19,20,1,6,7,5,8,14,16,13,17,18,2,15,12,4,9,3,11,21,10,22,23/E:(1,2)(8,9)(10,11)(22,23)/rA:23nCCCCCCCCCNCCCCCCCCCCCOO-/rB:s1;s2;d3;s4;d5;s6;d7;s4s8;d9;d2s10;s11;s12;d13;s14;d15;d12s16;s15;s18;s18;s3;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18NO2- |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -29.9177 |
Area: | 504.586 |
Solvation: | -42.5323 |
Coulombic: | -9.76633 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 304.362 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.92 |
LogP (Chemaxon): | 5.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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