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Chemical ID: 4486341
Chemical ID:
4486341
Name [?]:
2-(o-tolyl)-1-(2,3,4-trihydroxyphenyl)-ethanone
SMILES [?]:
Cc1ccccc1CC(=O)c2ccc(c(c2O)O)O
InChi [?]:
InChI=1/C15H14O4/c1-9-4-2-3-5-10(9)8-13(17)11-6-7-12(16)15(19)14(11)18/h2-7,16,18-19H,8H2,1H3
InChi Info:
AuxInfo=1/0/N:1,4,5,3,6,12,13,8,2,7,11,14,9,16,15,19,10,17,18/rA:19nCCCCCCCCCOCCCCCCOOO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s16;s15;s14;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H14O4 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.78177 |
Area: | 438.925 |
Solvation: | -6.19136 |
Coulombic: | -54.6752 |
Bond Count [?]
All: | 20 |
Single: | 13 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 258.269 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | 3.47 |
LogP (Chemaxon): | 3.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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