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Chemical ID: 7048177
Chemical ID:
7048177
Name [?]:
methyl 2-[2-[(2-chlorophenyl)methylene]-3-oxo-benzofuran-6-yl]oxyacetate
SMILES [?]:
COC(=O)COc1ccc2c(c1)OC(=Cc3ccccc3Cl)C2=O
InChi [?]:
InChI=1/C18H13ClO5/c1-22-17(20)10-23-12-6-7-13-15(9-12)24-16(18(13)21)8-11-4-2-3-5-14(11)19/h2-9H,10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,18,19,17,20,8,9,15,12,5,16,7,10,21,11,14,3,23,22,4,24,2,6,13/rA:24nCOCOCOCCCCCCOCCCCCCCCClCO/rB:s1;s2;d3;s3;s5;s6;s7;d8;s9;d10;d7s11;s11;s13;w14;s15;s16;d17;s18;d19;d16s20;s21;s10s14;d23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H13ClO5 |
All Atoms: | 37 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.24871 |
Area: | 550.43 |
Solvation: | -4.51203 |
Coulombic: | -44.9692 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 344.746 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.87 |
LogP (Chemaxon): | 3.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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