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Chemical ID: 6847006
Chemical ID:
6847006
Name [?]:
methyl 2-[2-(2-chlorophenyl)-6,8-dimethyl-4-oxo-chromen-3-yl]oxyacetate
SMILES [?]:
Cc1cc(c2c(c1)c(=O)c(c(o2)c3ccccc3Cl)OCC(=O)OC)C
InChi [?]:
InChI=1/C20H17ClO5/c1-11-8-12(2)18-14(9-11)17(23)20(25-10-16(22)24-3)19(26-18)13-6-4-5-7-15(13)21/h4-9H,10H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,26,25,15,16,14,17,3,7,21,2,4,13,6,18,22,8,5,11,10,19,23,9,24,20,12/rA:26nCCCCCCCCOCCOCCCCCCClOCCOOCC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;d10;s5s11;s11;s13;d14;s15;d16;d13s17;s18;s10;s20;s21;d22;s22;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17ClO5 |
All Atoms: | 43 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.88449 |
Area: | 556.556 |
Solvation: | -4.0294 |
Coulombic: | -46.145 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 372.799 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.86 |
LogP (Chemaxon): | 4.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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