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Chemical ID: 4556566
Chemical ID:
4556566
Name [?]:
2-[3-(2,6-dioxabicyclo[5.4.0]undeca-8,10,12-trien-9-yl)-2-methyl-4-oxo-chromen-7-yl]oxyacetic acid
SMILES [?]:
Cc1c(c(=O)c2ccc(cc2o1)OCC(=O)O)c3ccc4c(c3)OCCCO4
InChi [?]:
InChI=1/C21H18O7/c1-12-20(13-3-6-16-18(9-13)26-8-2-7-25-16)21(24)15-5-4-14(10-17(15)28-12)27-11-19(22)23/h3-6,9-10H,2,7-8,11H2,1H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,26,19,8,7,20,27,25,23,10,14,2,18,9,6,21,11,22,15,3,4,16,17,5,28,24,13,12/E:(22,23)/rA:28nCCCCOCCCCCCOOCCOOCCCCCCOCCCO/rB:s1;d2;s3;d4;s4;s6;d7;s8;d9;d6s10;s2s11;s9;s13;s14;d15;s15;s3;s18;d19;s20;d21;d18s22;s22;s24;s25;s26;s21s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H18O7 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.10182 |
Area: | 577.965 |
Solvation: | -7.34731 |
Coulombic: | -63.954 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 382.363 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.05 |
LogP (Chemaxon): | 2.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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