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Chemical ID: 7969721
Chemical ID:
7969721
Name [?]:
2-[4-oxo-3-(4-phenylphenoxy)-chromen-7-yl]oxyacetic acid
SMILES [?]:
c1ccc(cc1)c2ccc(cc2)OC3=COc4cc(ccc4C3=O)OCC(=O)O
InChi [?]:
InChI=1/C23H16O6/c24-22(25)14-27-18-10-11-19-20(12-18)28-13-21(23(19)26)29-17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-13H,14H2,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,8,12,9,11,20,21,18,15,26,4,7,10,19,22,17,14,27,23,28,29,24,25,16,13/E:(2,3)(4,5)(6,7)(8,9)(24,25)/rA:29nCCCCCCCCCCCCOCCOCCCCCCCOOCCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d10;d7s11;s10;s13;d14;s15;s16;s17;d18;s19;d20;d17s21;s14s22;d23;s19;s25;s26;d27;s27;/rC:-.0238,1.3508,-.4517;.57,1.1104,.7743;1.7768,.444,.8407;2.3971,.013,-.3305;1.7943,.2579,-1.5628;.5875,.9253,-1.6173;3.6945,-.7034,-.2655;4.2937,-.9522,.9682;5.4997,-1.6183,1.0256;6.1176,-2.0406,-.1442;5.5231,-1.7936,-1.3748;4.3139,-1.1339,-1.4377;7.3058,-2.6962,-.0848;7.0186,-4.0227,.0179;5.7379,-4.4428,.0029;5.3981,-5.7348,.1005;6.3148,-6.716,.2212;5.9286,-8.0456,.3197;6.8912,-9.0331,.4423;8.2452,-8.7043,.4678;8.6414,-7.401,.3719;7.6832,-6.3937,.2477;8.0692,-4.9766,.1361;9.2398,-4.6341,.1483;6.5127,-10.3331,.539;7.7102,-11.1046,.6524;7.3579,-12.5656,.7639;6.2001,-12.9108,.7481;8.3303,-13.4835,.881;
Chemical Details
Atom Count
Formula: | C23H16O6 |
All Atoms: | 45 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.23053 |
Area: | 608.142 |
Solvation: | -5.97302 |
Coulombic: | -59.9142 |
Bond Count [?]
All: | 48 |
Single: | 36 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 388.37 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.72 |
LogP (Chemaxon): | 4.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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