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Chemical ID: 7179109
Chemical ID:
7179109
Name [?]:
2-(3-methylphenoxy)butanoic acid
SMILES [?]:
CCC(C(=O)O)Oc1cccc(c1)C
InChi [?]:
InChI=1/C11H14O3/c1-3-10(11(12)13)14-9-6-4-5-8(2)7-9/h4-7,10H,3H2,1-2H3,(H,12,13)
InChi Info:
AuxInfo=1/1/N:1,14,2,10,11,9,13,12,8,3,4,5,6,7/E:(12,13)/rA:14cCCCCOOOCCCCCCC/rB:s1;s2;s3;d4;s4;s3;s7;s8;d9;s10;d11;d8s12;s12;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H14O3 |
All Atoms: | 28 |
Heavy Atoms: | 14 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.72728 |
Area: | 370.796 |
Solvation: | -2.54261 |
Coulombic: | -36.6956 |
Bond Count [?]
All: | 14 |
Single: | 10 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 194.227 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.64 |
LogP (Chemaxon): | 2.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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