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Chemical ID: 4567392
Chemical ID:
4567392
Name [?]:
None
SMILES [?]:
Cc1coc2c1cc3c(c(c(=O)oc3c2C)CC(=O)O)C
InChi [?]:
InChI=1/C16H14O5/c1-7-6-20-14-9(3)15-11(4-10(7)14)8(2)12(5-13(17)18)16(19)21-15/h4,6H,5H2,1-3H3,(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,21,16,7,17,3,2,9,15,6,8,10,18,5,14,11,19,20,12,4,13/E:(17,18)/rA:21nCCCOCCCCCCCOOCCCCCOOC/rB:s1;d2;s3;s4;s2s5;d6;s7;s8;d9;s10;d11;s11;d8s13;d5s14;s15;s10;s17;d18;s18;s9;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H14O5 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.36698 |
Area: | 456.648 |
Solvation: | -4.04922 |
Coulombic: | -50.1013 |
Bond Count [?]
All: | 23 |
Single: | 16 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 286.279 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.89 |
LogP (Chemaxon): | 3.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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