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Chemical ID: 4264262
Chemical ID:
4264262
Name [?]:
4-(4-benzoylphenoxy)benzene-1,2-dicarboxylic acid
SMILES [?]:
c1ccc(cc1)C(=O)c2ccc(cc2)Oc3ccc(c(c3)C(=O)O)C(=O)O
InChi [?]:
InChI=1/C21H14O6/c22-19(13-4-2-1-3-5-13)14-6-8-15(9-7-14)27-16-10-11-17(20(23)24)18(12-16)21(25)26/h1-12H,(H,23,24)(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,10,14,11,13,17,18,21,4,9,12,16,19,20,7,25,22,8,26,27,23,24,15/E:(2,3)(4,5)(6,7)(8,9)(23,24)(25,26)/rA:27nCCCCCCCOCCCCCCOCCCCCCCOOCOO/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;d10;s11;d12;d9s13;s12;s15;s16;d17;s18;d19;d16s20;s20;d22;s22;s19;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H14O6 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.25271 |
Area: | 562.627 |
Solvation: | -4.81295 |
Coulombic: | -71.5322 |
Bond Count [?]
All: | 29 |
Single: | 17 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 362.332 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 4.29 |
LogP (Chemaxon): | 3.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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