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Chemical ID: 6879758
Chemical ID:
6879758
Name [?]:
[2-(2-furyl)-6-methyl-4-oxo-chromen-3-yl] 3-methylbenzoate
SMILES [?]:
Cc1cccc(c1)C(=O)Oc2c(=O)c3cc(ccc3oc2c4ccco4)C
InChi [?]:
InChI=1/C22H16O5/c1-13-5-3-6-15(11-13)22(24)27-21-19(23)16-12-14(2)8-9-17(16)26-20(21)18-7-4-10-25-18/h3-12H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,27,4,24,3,5,23,17,18,25,7,15,2,16,6,14,19,22,12,21,11,8,13,9,26,20,10/rA:27nCCCCCCCCOOCCOCCCCCCOCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s19;d11s20;s21;d22;s23;d24;s22s25;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H16O5 |
All Atoms: | 43 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7858 |
Area: | 556.36 |
Solvation: | -3.12324 |
Coulombic: | -46.3275 |
Bond Count [?]
All: | 30 |
Single: | 19 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 360.359 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.03 |
LogP (Chemaxon): | 4.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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