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Chemical ID: 6986724
Chemical ID:
6986724
Name [?]:
(2-isopropylphenyl) 2-(4-chloro-2-methyl-phenoxy)acetate
SMILES [?]:
Cc1cc(ccc1OCC(=O)Oc2ccccc2C(C)C)Cl
InChi [?]:
InChI=1/C18H19ClO3/c1-12(2)15-6-4-5-7-17(15)22-18(20)11-21-16-9-8-14(19)10-13(16)3/h4-10,12H,11H2,1-3H3
InChi Info:
AuxInfo=1/0/N:20,21,1,16,15,17,14,5,6,3,9,19,2,4,18,7,13,10,22,11,8,12/E:(1,2)/rA:22nCCCCCCCOCCOOCCCCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H19ClO3 |
All Atoms: | 41 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4759 |
Area: | 537.136 |
Solvation: | -2.95244 |
Coulombic: | -29.5527 |
Bond Count [?]
All: | 23 |
Single: | 16 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 318.794 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.98 |
LogP (Chemaxon): | 5.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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