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Chemical ID: 4146431
Chemical ID:
4146431
Name [?]:
(2,6-dimethylphenyl) 2-(4-chlorophenoxy)acetate
SMILES [?]:
Cc1cccc(c1OC(=O)COc2ccc(cc2)Cl)C
InChi [?]:
InChI=1/C16H15ClO3/c1-11-4-3-5-12(2)16(11)20-15(18)10-19-14-8-6-13(17)7-9-14/h3-9H,10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,20,4,3,5,15,17,14,18,11,2,6,16,13,9,7,19,10,12,8/E:(1,2)(4,5)(6,7)(8,9)(11,12)/rA:20nCCCCCCCOCOCOCCCCCCClC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s16;s6;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H15ClO3 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.95808 |
Area: | 493.11 |
Solvation: | -3.36966 |
Coulombic: | -28.2881 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 290.741 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.01 |
LogP (Chemaxon): | 4.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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