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Chemical ID: 7090293
Chemical ID:
7090293
Name [?]:
4-(m-tolyl)-4-oxo-butanoic acid
SMILES [?]:
Cc1cccc(c1)C(=O)CCC(=O)O
InChi [?]:
InChI=1/C11H12O3/c1-8-3-2-4-9(7-8)10(12)5-6-11(13)14/h2-4,7H,5-6H2,1H3,(H,13,14)
InChi Info:
AuxInfo=1/1/N:1,4,3,5,10,11,7,2,6,8,12,9,13,14/E:(13,14)/rA:14nCCCCCCCCOCCCOO/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;s10;s11;d12;s12;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H12O3 |
All Atoms: | 26 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.88888 |
Area: | 378.532 |
Solvation: | -2.57441 |
Coulombic: | -34.007 |
Bond Count [?]
All: | 14 |
Single: | 9 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 192.211 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.67 |
LogP (Chemaxon): | 1.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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