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Chemical ID: 6986843
Chemical ID:
6986843
Name [?]:
(2,6-dimethylphenyl) 2-(4-chloro-2-methyl-phenoxy)acetate
SMILES [?]:
Cc1cccc(c1OC(=O)COc2ccc(cc2C)Cl)C
InChi [?]:
InChI=1/C17H17ClO3/c1-11-5-4-6-12(2)17(11)21-16(19)10-20-15-8-7-14(18)9-13(15)3/h4-9H,10H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,21,19,4,3,5,15,14,17,11,2,6,18,16,13,9,7,20,10,12,8/E:(1,2)(5,6)(11,12)/rA:21nCCCCCCCOCOCOCCCCCCCClC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s18;s16;s6;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H17ClO3 |
All Atoms: | 38 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.5498 |
Area: | 512.941 |
Solvation: | -3.27372 |
Coulombic: | -28.2526 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 304.768 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.24 |
LogP (Chemaxon): | 4.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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