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Chemical ID: 4575177
Chemical ID:
4575177
Name [?]:
methyl 2-[2-(2-furylmethylene)-3-oxo-benzofuran-6-yl]oxypropanoate
SMILES [?]:
CC(C(=O)OC)Oc1ccc2c(c1)OC(=Cc3ccco3)C2=O
InChi [?]:
InChI=1/C17H14O6/c1-10(17(19)20-2)22-12-5-6-13-14(9-12)23-15(16(13)18)8-11-4-3-7-21-11/h3-10H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,6,19,18,9,10,20,16,13,2,17,8,11,12,15,22,3,23,4,5,21,7,14/rA:23cCCCOOCOCCCCCCOCCCCCCOCO/rB:s1;s2;d3;s3;s5;s2;s7;s8;d9;s10;d11;d8s12;s12;s14;w15;s16;d17;s18;d19;s17s20;s11s15;d22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H14O6 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.1763 |
Area: | 520.692 |
Solvation: | -5.841 |
Coulombic: | -49.1881 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 314.289 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.48 |
LogP (Chemaxon): | 2.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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