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Chemical ID: 4900886
Chemical ID:
4900886
Name [?]:
[3-(2-ethoxyphenoxy)-4-oxo-chromen-7-yl] 2-methylpropanoate
SMILES [?]:
CCOc1ccccc1Oc2coc3cc(ccc3c2=O)OC(=O)C(C)C
InChi [?]:
InChI=1/C21H20O6/c1-4-24-16-7-5-6-8-17(16)27-19-12-25-18-11-14(26-21(23)13(2)3)9-10-15(18)20(19)22/h5-13H,4H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,26,27,2,6,7,5,8,17,18,15,12,25,16,19,4,9,14,11,20,23,21,24,3,13,22,10/E:(2,3)/rA:27nCCOCCCCCCOCCOCCCCCCCOOCOCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s12;s13;s14;d15;s16;d17;d14s18;s11s19;d20;s16;s22;d23;s23;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20O6 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.29861 |
Area: | 586.722 |
Solvation: | -5.36944 |
Coulombic: | -50.2234 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 368.38 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.89 |
LogP (Chemaxon): | 4.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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