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Chemical ID: 4558361
Chemical ID:
4558361
Name [?]:
[3-(2-methylphenoxy)-4-oxo-chromen-7-yl] acetate
SMILES [?]:
Cc1ccccc1Oc2coc3cc(ccc3c2=O)OC(=O)C
InChi [?]:
InChI=1/C18H14O5/c1-11-5-3-4-6-15(11)23-17-10-21-16-9-13(22-12(2)19)7-8-14(16)18(17)20/h3-10H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,23,4,5,3,6,15,16,13,10,2,21,14,17,7,12,9,18,22,19,11,20,8/rA:23nCCCCCCCOCCOCCCCCCCOOCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s10;s11;s12;d13;s14;d15;d12s16;s9s17;d18;s14;s20;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H14O5 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.75299 |
Area: | 498.059 |
Solvation: | -3.6985 |
Coulombic: | -42.0922 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 310.301 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.5 |
LogP (Chemaxon): | 3.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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