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Chemical ID: 6877839
Chemical ID:
6877839
Name [?]:
butyl 2-[3-(4-chlorophenyl)-4-oxo-chromen-7-yl]oxyacetate
SMILES [?]:
CCCCOC(=O)COc1ccc2c(c1)occ(c2=O)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C21H19ClO5/c1-2-3-10-25-20(23)13-26-16-8-9-17-19(11-16)27-12-18(21(17)24)14-4-6-15(22)7-5-14/h4-9,11-12H,2-3,10,13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,22,26,23,25,11,12,4,15,17,8,21,24,10,13,18,14,6,19,27,7,20,5,9,16/E:(4,5)(6,7)/rA:27nCCCCOCOCOCCCCCCOCCCOCCCCCCCl/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;d11;s12;d13;d10s14;s14;s16;d17;s13s18;d19;s18;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H19ClO5 |
All Atoms: | 46 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9719 |
Area: | 631.805 |
Solvation: | -4.82326 |
Coulombic: | -44.2029 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 386.825 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.13 |
LogP (Chemaxon): | 4.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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