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Chemical ID: 7979054
Chemical ID:
7979054
Name [?]:
2-[4-(2-ethoxyphenoxy)phenyl]-4-methyl-thiazole-5-carboxylic acid
SMILES [?]:
CCOc1ccccc1Oc2ccc(cc2)c3nc(c(s3)C(=O)O)C
InChi [?]:
InChI=1/C19H17NO4S/c1-3-23-15-6-4-5-7-16(15)24-14-10-8-13(9-11-14)18-20-12(2)17(25-18)19(21)22/h4-11H,3H2,1-2H3,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,25,2,6,7,5,8,13,15,12,16,19,14,11,4,9,20,17,22,18,23,24,3,10,21/E:(8,9)(10,11)(21,22)/rA:25nCCOCCCCCCOCCCCCCCNCCSCOOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;d12;s13;d14;d11s15;s14;d17;s18;d19;s17s20;s20;d22;s22;s19;/rC:.1277,1.7438,-.1548;1.4351,.952,-.2239;1.3704,.0192,-1.3046;2.5533,-.6515,-1.3161;3.5267,-.359,-.3743;4.7284,-1.0421,-.3871;4.9628,-2.0175,-1.3386;3.9962,-2.3144,-2.2811;2.7869,-1.6373,-2.2705;1.8348,-1.9284,-3.1966;2.3882,-2.8154,-4.0628;2.2222,-4.1798,-3.8579;2.7821,-5.083,-4.7346;3.5171,-4.6257,-5.831;3.6813,-3.2534,-6.0337;3.1142,-2.3564,-5.1552;4.1193,-5.5904,-6.7728;4.8472,-5.3495,-7.8555;5.3145,-6.3181,-8.5944;5.0254,-7.6227,-8.2112;4.0592,-7.3255,-6.7373;5.41,-8.8881,-8.8375;6.0847,-8.8854,-9.8496;5.0164,-10.0577,-8.2923;6.1398,-6.032,-9.8224;
Chemical Details
Atom Count
Formula: | C19H17NO4S |
All Atoms: | 42 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.67731 |
Area: | 568.49 |
Solvation: | -4.53493 |
Coulombic: | -49.2115 |
Bond Count [?]
All: | 44 |
Single: | 35 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 355.409 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.43 |
LogP (Chemaxon): | 3.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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