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Chemical ID: 5235299
Chemical ID:
5235299
Name [?]:
p-tolyl quinoline-2-carboxylate
SMILES [?]:
Cc1ccc(cc1)OC(=O)c2ccc3ccccc3n2
InChi [?]:
InChI=1/C17H13NO2/c1-12-6-9-14(10-7-12)20-17(19)16-11-8-13-4-2-3-5-15(13)18-16/h2-11H,1H3
InChi Info:
AuxInfo=1/0/N:1,16,17,15,18,3,7,13,4,6,12,2,14,5,19,11,9,20,10,8/E:(6,7)(9,10)/rA:20nCCCCCCCOCOCCCCCCCCCN/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;d12;s13;s14;d15;s16;d17;d14s18;d11s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13NO2 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.5772 |
Area: | 460.516 |
Solvation: | -1.9357 |
Coulombic: | -28.6672 |
Bond Count [?]
All: | 22 |
Single: | 13 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 263.291 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.15 |
LogP (Chemaxon): | 4.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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