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Chemical ID: 7122685
Chemical ID:
7122685
Name [?]:
2-(3,4-dimethylphenoxy)propanoate
SMILES [?]:
Cc1ccc(cc1C)OC(C)C(=O)[O-]
InChi [?]:
InChI=1/C11H14O3/c1-7-4-5-10(6-8(7)2)14-9(3)11(12)13/h4-6,9H,1-3H3,(H,12,13)/p-1
InChi Info:
AuxInfo=1/1/N:1,8,11,3,4,6,2,7,10,5,12,13,14,9/E:(12,13)/rA:14cCCCCCCCCOCCCOO-/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;s10;s10;d12;s12;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H13O3- |
All Atoms: | 27 |
Heavy Atoms: | 14 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -35.0757 |
Area: | 373.236 |
Solvation: | -44.4066 |
Coulombic: | -8.6641 |
Bond Count [?]
All: | 14 |
Single: | 10 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 193.219 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.24 |
LogP (Chemaxon): | 2.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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