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Chemical ID: 6847135
Chemical ID:
6847135
Name [?]:
[2-(2-furyl)-6,8-dimethyl-4-oxo-chromen-3-yl] 2-iodobenzoate
SMILES [?]:
Cc1cc(c2c(c1)c(=O)c(c(o2)c3ccco3)OC(=O)c4ccccc4I)C
InChi [?]:
InChI=1/C22H15IO5/c1-12-10-13(2)19-15(11-12)18(24)21(20(27-19)17-8-5-9-26-17)28-22(25)14-6-3-4-7-16(14)23/h3-11H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,28,23,24,15,22,25,14,16,3,7,2,4,21,6,26,13,8,5,11,10,19,27,9,20,17,12,18/rA:28nCCCCCCCCOCCOCCCCOOCOCCCCCCIC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;d10;s5s11;s11;d13;s14;d15;s13s16;s10;s18;d19;s19;s21;d22;s23;d24;d21s25;s26;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H15IO5 |
All Atoms: | 43 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4126 |
Area: | 582.084 |
Solvation: | -3.13948 |
Coulombic: | -45.9365 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 486.256 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.89 |
LogP (Chemaxon): | 5.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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