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Chemical ID: 5789589
Chemical ID:
5789589
Name [?]:
3-(2,4-dichlorophenyl)-7-ethoxy-4-methyl-chromen-2-one
SMILES [?]:
CCOc1ccc2c(c(c(=O)oc2c1)c3ccc(cc3Cl)Cl)C
InChi [?]:
InChI=1/C18H14Cl2O3/c1-3-22-12-5-7-13-10(2)17(18(21)23-16(13)9-12)14-6-4-11(19)8-15(14)20/h4-9H,3H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,23,2,17,5,16,6,19,14,8,18,4,7,15,20,13,9,10,22,21,11,3,12/rA:23nCCOCCCCCCCOOCCCCCCCCClClC/rB:s1;s2;s3;s4;d5;s6;s7;d8;s9;d10;s10;d7s12;d4s13;s9;s15;d16;s17;d18;d15s19;s20;s18;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H14Cl2O3 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.93079 |
Area: | 529.827 |
Solvation: | -3.31489 |
Coulombic: | -28.1452 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 349.207 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.57 |
LogP (Chemaxon): | 5.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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