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Chemical ID: 7977195
Chemical ID:
7977195
Name [?]:
5-chloro-2-[2-(2-isopropyl-5-methyl-phenoxy)ethoxy]benzoic acid
SMILES [?]:
Cc1ccc(c(c1)OCCOc2ccc(cc2C(=O)O)Cl)C(C)C
InChi [?]:
InChI=1/C19H21ClO4/c1-12(2)15-6-4-13(3)10-18(15)24-9-8-23-17-7-5-14(20)11-16(17)19(21)22/h4-7,10-12H,8-9H2,1-3H3,(H,21,22)
InChi Info:
AuxInfo=1/1/N:23,24,1,3,14,4,13,10,9,7,16,22,2,15,5,17,12,6,18,21,19,20,11,8/E:(1,2)(21,22)/rA:24nCCCCCCCOCCOCCCCCCCOOClCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;s10;s11;s12;d13;s14;d15;d12s16;s17;d18;s18;s15;s5;s22;s22;/rC:-.0184,1.5028,.0103;.0021,-.0041,.002;.0057,-.6883,-1.1997;.0244,-2.0706,-1.2107;.0391,-2.7719,-.0203;.0355,-2.0879,1.1864;.0229,-.7004,1.1947;.05,-2.7755,2.3585;.0418,-1.8046,3.407;.0574,-2.5163,4.7613;1.2887,-3.2256,4.9125;1.245,-3.8331,6.1247;.1289,-3.6899,6.9356;.0852,-4.3084,8.169;1.1536,-5.0762,8.6069;2.2709,-5.2293,7.8139;2.3252,-4.613,6.5605;3.5163,-4.7726,5.707;3.5598,-4.2353,4.618;4.5569,-5.5144,6.1343;1.0842,-5.8474,10.1607;.0585,-4.2788,-.033;-1.1875,-4.7988,-.7527;1.3107,-4.7665,-.7644;
Chemical Details
Atom Count
Formula: | C19H21ClO4 |
All Atoms: | 45 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.13822 |
Area: | 575.683 |
Solvation: | -5.25385 |
Coulombic: | -42.7906 |
Bond Count [?]
All: | 46 |
Single: | 39 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 348.82 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.26 |
LogP (Chemaxon): | 5.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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