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Chemical ID: 4554535
Chemical ID:
4554535
Name [?]:
ethyl 5-(7-hydroxy-2-methyl-4-oxo-chromen-3-yl)benzofuran-2-carboxylate
SMILES [?]:
CCOC(=O)c1cc2cc(ccc2o1)c3c(oc4cc(ccc4c3=O)O)C
InChi [?]:
InChI=1/C21H16O6/c1-3-25-21(24)18-9-13-8-12(4-7-16(13)27-18)19-11(2)26-17-10-14(22)5-6-15(17)20(19)23/h4-10,22H,3H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,27,2,11,21,22,12,9,7,19,16,10,8,20,23,13,18,6,15,24,4,26,25,5,3,17,14/rA:27nCCOCOCCCCCCCCOCCOCCCCCCCOOC/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s10;d11;d8s12;s6s13;s10;d15;s16;s17;s18;d19;s20;d21;d18s22;s15s23;d24;s20;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H16O6 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.78618 |
Area: | 577.92 |
Solvation: | -4.66181 |
Coulombic: | -60.3527 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 364.348 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.78 |
LogP (Chemaxon): | 3.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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