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Chemical ID: 6968309
Chemical ID:
6968309
Name [?]:
p-tolyl 2-(4-chloro-2-methyl-phenoxy)acetate
SMILES [?]:
Cc1ccc(cc1)OC(=O)COc2ccc(cc2C)Cl
InChi [?]:
InChI=1/C16H15ClO3/c1-11-3-6-14(7-4-11)20-16(18)10-19-15-8-5-13(17)9-12(15)2/h3-9H,10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,19,3,7,15,4,6,14,17,11,2,18,16,5,13,9,20,10,12,8/E:(3,4)(6,7)/rA:20nCCCCCCCOCOCOCCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s18;s16;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H15ClO3 |
All Atoms: | 35 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.22923 |
Area: | 501.412 |
Solvation: | -3.30608 |
Coulombic: | -28.1455 |
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: | 4.22 |
LogP (Chemaxon): | 4.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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