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Chemical ID: 6146111
Chemical ID:
6146111
Name [?]:
propyl 2-[3-(2-methoxyphenyl)-4-oxo-chromen-7-yl]oxyacetate
SMILES [?]:
CCCOC(=O)COc1ccc2c(c1)occ(c2=O)c3ccccc3OC
InChi [?]:
InChI=1/C21H20O6/c1-3-10-25-20(22)13-26-14-8-9-16-19(11-14)27-12-17(21(16)23)15-6-4-5-7-18(15)24-2/h4-9,11-12H,3,10,13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,27,2,22,23,21,24,10,11,3,14,16,7,9,20,12,17,25,13,5,18,6,19,26,4,8,15/rA:27nCCCOCOCOCCCCCCOCCCOCCCCCCOC/rB:s1;s2;s3;s4;d5;s5;s7;s8;s9;d10;s11;d12;d9s13;s13;s15;d16;s12s17;d18;s17;s20;d21;s22;d23;d20s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20O6 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.81941 |
Area: | 600.416 |
Solvation: | -6.19099 |
Coulombic: | -50.0057 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 368.38 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.85 |
LogP (Chemaxon): | 3.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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