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Chemical ID: 6490739
Chemical ID:
6490739
Name [?]:
4-(4-hydroxy-2-methyl-phenyl)-4-oxo-butanoic acid
SMILES [?]:
Cc1cc(ccc1C(=O)CCC(=O)O)O
InChi [?]:
InChI=1/C11H12O4/c1-7-6-8(12)2-3-9(7)10(13)4-5-11(14)15/h2-3,6,12H,4-5H2,1H3,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,5,6,10,11,3,2,4,7,8,12,15,9,13,14/E:(14,15)/rA:15nCCCCCCCCOCCCOOO/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s10;s11;d12;s12;s4;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H12O4 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.27943 |
Area: | 388.551 |
Solvation: | -3.43435 |
Coulombic: | -48.9166 |
Bond Count [?]
All: | 15 |
Single: | 10 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 208.211 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 1.26 |
LogP (Chemaxon): | 1.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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