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Chemical ID: 7967568
Chemical ID:
7967568
Name [?]:
1-(2-hydroxy-3,5-dimethyl-phenyl)-3-phenyl-propane-1,3-dione
SMILES [?]:
Cc1cc(c(c(c1)C(=O)CC(=O)c2ccccc2)O)C
InChi [?]:
InChI=1/C17H16O3/c1-11-8-12(2)17(20)14(9-11)16(19)10-15(18)13-6-4-3-5-7-13/h3-9,20H,10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,20,16,15,17,14,18,3,7,10,2,4,13,6,11,8,5,12,9,19/E:(4,5)(6,7)/rA:20nCCCCCCCCOCCOCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;s10;d11;s11;s13;d14;s15;d16;d13s17;s5;s4;/rC:-.0184,1.5028,.0103;.0021,-.0041,.002;.0057,-.687,-1.2043;.0243,-2.0672,-1.227;.0396,-2.7825,-.0388;.0361,-2.0954,1.1861;.0228,-.6953,1.1925;.0517,-2.84,2.4509;.0678,-4.0528,2.4406;.0478,-2.0976,3.7624;.0661,-3.0865,4.8994;.0809,-4.2766,4.6677;.0661,-2.6077,6.2911;.0433,-1.236,6.5624;.0429,-.7953,7.869;.0651,-1.7066,8.9105;.0882,-3.0657,8.6501;.0831,-3.5223,7.349;.0575,-4.1382,-.0597;.0275,-2.798,-2.545;
Chemical Details
Atom Count
Formula: | C5H7NO4 |
All Atoms: | 36 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.01073 |
Area: | 465.632 |
Solvation: | -5.63008 |
Coulombic: | -29.5177 |
Bond Count [?]
All: | 37 |
Single: | 29 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 268.307 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.27 |
LogP (Chemaxon): | 4.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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