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Chemical ID: 5207651
Chemical ID:
5207651
Name [?]:
3-(4-methoxyphenyl)-3-methyl-butanoic acid
SMILES [?]:
CC(C)(CC(=O)O)c1ccc(cc1)OC
InChi [?]:
InChI=1/C12H16O3/c1-12(2,8-11(13)14)9-4-6-10(15-3)7-5-9/h4-7H,8H2,1-3H3,(H,13,14)
InChi Info:
AuxInfo=1/1/N:1,3,15,9,13,10,12,4,8,11,5,2,6,7,14/E:(1,2)(4,5)(6,7)(13,14)/rA:15nCCCCCOOCCCCCCOC/rB:s1;s2;s2;s4;d5;s5;s2;s8;d9;s10;d11;d8s12;s11;s14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H16O3 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.4954 |
Area: | 382.833 |
Solvation: | -3.07544 |
Coulombic: | -34.2442 |
Bond Count [?]
All: | 15 |
Single: | 11 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 208.254 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.45 |
LogP (Chemaxon): | 2.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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