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Chemical ID: 6879761
Chemical ID:
6879761
Name [?]:
[2-(2-furyl)-6-methyl-4-oxo-chromen-3-yl] 2-fluorobenzoate
SMILES [?]:
Cc1ccc2c(c1)c(=O)c(c(o2)c3ccco3)OC(=O)c4ccccc4F
InChi [?]:
InChI=1/C21H13FO5/c1-12-8-9-16-14(11-12)18(23)20(19(26-16)17-7-4-10-25-17)27-21(24)13-5-2-3-6-15(13)22/h2-11H,1H3
InChi Info:
AuxInfo=1/0/N:1,23,24,15,22,25,14,3,4,16,7,2,21,6,26,5,13,8,11,10,19,27,9,20,17,12,18/rA:27nCCCCCCCCOCCOCCCCOOCOCCCCCCF/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;d10;s5s11;s11;d13;s14;d15;s13s16;s10;s18;d19;s19;s21;d22;s23;d24;d21s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H13FO5 |
All Atoms: | 40 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.05724 |
Area: | 535.104 |
Solvation: | -4.32035 |
Coulombic: | -48.7683 |
Bond Count [?]
All: | 30 |
Single: | 19 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 364.323 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.76 |
LogP (Chemaxon): | 4.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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