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Chemical ID: 6874759
Chemical ID:
6874759
Name [?]:
2-[2-(2-chlorophenyl)-6-methyl-4-oxo-chromen-3-yl]oxyacetate
SMILES [?]:
Cc1ccc2c(c1)c(=O)c(c(o2)c3ccccc3Cl)OCC(=O)[O-]
InChi [?]:
InChI=1/C18H13ClO5/c1-10-6-7-14-12(8-10)16(22)18(23-9-15(20)21)17(24-14)11-4-2-3-5-13(11)19/h2-8H,9H2,1H3,(H,20,21)/p-1
InChi Info:
AuxInfo=1/1/N:1,15,16,14,17,3,4,7,21,2,13,6,18,5,22,8,11,10,19,23,24,9,20,12/E:(20,21)/rA:24nCCCCCCCCOCCOCCCCCCClOCCOO-/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;d10;s5s11;s11;s13;d14;s15;d16;d13s17;s18;s10;s20;s21;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H12ClO5- |
All Atoms: | 36 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -32.4485 |
Area: | 513.942 |
Solvation: | -45.297 |
Coulombic: | -27.9866 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 343.738 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.83 |
LogP (Chemaxon): | 3.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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