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Chemical ID: 6843937
Chemical ID:
6843937
Name [?]:
sec-butyl 2-[3-(2-chlorophenyl)-4-oxo-chromen-7-yl]oxyacetate
SMILES [?]:
CCC(C)OC(=O)COc1ccc2c(c1)occ(c2=O)c3ccccc3Cl
InChi [?]:
InChI=1/C21H19ClO5/c1-3-13(2)27-20(23)12-25-14-8-9-16-19(10-14)26-11-17(21(16)24)15-6-4-5-7-18(15)22/h4-11,13H,3,12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,4,2,23,24,22,25,11,12,15,17,8,3,10,21,13,18,26,14,6,19,27,7,20,9,16,5/rA:27cCCCCOCOCOCCCCCCOCCCOCCCCCCCl/rB:s1;s2;s3;s3;s5;d6;s6;s8;s9;s10;d11;s12;d13;d10s14;s14;s16;d17;s13s18;d19;s18;s21;d22;s23;d24;d21s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H19ClO5 |
All Atoms: | 46 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.4338 |
Area: | 608.234 |
Solvation: | -4.77201 |
Coulombic: | -44.0138 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 386.825 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.02 |
LogP (Chemaxon): | 4.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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