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Chemical ID: 7473551
Chemical ID:
7473551
Name [?]:
(2,3-dimethylphenyl) 2-(4-chloro-2-methyl-phenoxy)acetate
SMILES [?]:
Cc1cccc(c1C)OC(=O)COc2ccc(cc2C)Cl
InChi [?]:
InChI=1/C17H17ClO3/c1-11-5-4-6-16(13(11)3)21-17(19)10-20-15-8-7-14(18)9-12(15)2/h4-9H,10H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,20,8,4,3,5,16,15,18,12,2,19,7,17,14,6,10,21,11,13,9/rA:21nCCCCCCCCOCOCOCCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s19;s17;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H17ClO3 |
All Atoms: | 38 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.80723 |
Area: | 511.641 |
Solvation: | -2.98379 |
Coulombic: | -28.6263 |
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: | 4.45 |
LogP (Chemaxon): | 4.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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