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Chemical ID: 7967566
Chemical ID:
7967566
Name [?]:
1-(5-fluoro-2-hydroxy-phenyl)-3-phenyl-propane-1,3-dione
SMILES [?]:
c1ccc(cc1)C(=O)CC(=O)c2cc(ccc2O)F
InChi [?]:
InChI=1/C15H11FO3/c16-11-6-7-13(17)12(8-11)15(19)9-14(18)10-4-2-1-3-5-10/h1-8,17H,9H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,15,16,13,9,4,14,12,17,7,10,19,18,8,11/E:(2,3)(4,5)/rA:19nCCCCCCCOCCOCCCCCCOF/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;s14;/rC:-.0167,1.3798,.0096;1.168,2.0953,.0022;2.3774,1.4332,-.0134;2.4048,.0349,-.0211;1.2034,-.6808,-.013;.0021,-.0041,.002;3.6913,-.6795,-.0381;4.7311,-.0559,-.0455;3.7163,-2.1863,-.0464;5.1452,-2.6649,-.0637;6.0539,-1.8614,-.0687;5.4373,-4.1033,-.0743;4.3916,-5.0347,-.0744;4.6744,-6.3841,-.0849;5.9912,-6.8233,-.0954;7.0312,-5.9155,-.0955;6.767,-4.5542,-.0904;7.7888,-3.6621,-.0909;3.6657,-7.2827,-.0845;
Chemical Details
Atom Count
Formula: | C11H10N2O3 |
All Atoms: | 30 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.1854 |
Area: | 434.39 |
Solvation: | -6.67436 |
Coulombic: | -31.7971 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 258.244 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.77 |
LogP (Chemaxon): | 3.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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