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Chemical ID: 7976451
Chemical ID:
7976451
Name [?]:
2-(2-methyl-6-tert-butyl-phenoxy)-2-phenyl-acetic acid
SMILES [?]:
Cc1cccc(c1O[C@H](c2ccccc2)C(=O)O)C(C)(C)C
InChi [?]:
InChI=1/C19H22O3/c1-13-9-8-12-15(19(2,3)4)16(13)22-17(18(20)21)14-10-6-5-7-11-14/h5-12,17H,1-4H3,(H,20,21)/t17-/m1/s1
InChi Info:
AuxInfo=1/1/N:1,20,21,22,13,12,14,4,3,11,15,5,2,10,6,7,9,16,19,17,18,8/E:(2,3,4)(6,7)(10,11)(20,21)/it:im/rA:22cCCCCCCCOCCCCCCCCOOCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s9;d16;s16;s6;s19;s19;s19;/rC:1.1289,1.8704,-.2517;1.3241,.3859,-.0807;1.8688,-.3625,-1.1065;2.0477,-1.7244,-.9505;1.6825,-2.3411,.2321;1.138,-1.5973,1.2607;.9623,-.2294,1.1086;.4271,.5047,2.1194;1.5219,1.0537,2.8556;1.1236,1.2192,4.2996;-.176,1.5618,4.6232;-.5414,1.7135,5.9477;.3927,1.5223,6.9486;1.692,1.1788,6.6251;2.0563,1.0228,5.3007;1.8917,2.3963,2.2795;1.0608,3.0544,1.6994;3.1441,2.8611,2.4109;.7402,-2.2701,2.5493;.8839,-3.7858,2.3987;1.647,-1.7816,3.6807;-.7141,-1.9257,2.8766;
Chemical Details
Atom Count
Formula: | C19H22O3 |
All Atoms: | 44 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.12924 |
Area: | 458.439 |
Solvation: | -2.33174 |
Coulombic: | -40.0607 |
Bond Count [?]
All: | 45 |
Single: | 38 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 298.376 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.73 |
LogP (Chemaxon): | 5.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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