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Chemical ID: 5273975
Chemical ID:
5273975
Name [?]:
2-[(2-chloro-6-fluoro-phenyl)methylene]-6-methoxy-benzofuran-3-one
SMILES [?]:
COc1ccc2c(c1)OC(=Cc3c(cccc3Cl)F)C2=O
InChi [?]:
InChI=1/C16H10ClFO3/c1-20-9-5-6-10-14(7-9)21-15(16(10)19)8-11-12(17)3-2-4-13(11)18/h2-8H,1H3
InChi Info:
AuxInfo=1/0/N:1,15,16,14,4,5,8,11,3,6,12,17,13,7,10,20,18,19,21,2,9/rA:21nCOCCCCCCOCCCCCCCCClFCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;w10;s11;s12;d13;s14;d15;d12s16;s17;s13;s6s10;d20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H10ClFO3 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.61768 |
Area: | 471.051 |
Solvation: | -4.1586 |
Coulombic: | -28.7163 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 304.7 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.33 |
LogP (Chemaxon): | 3.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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