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Chemical ID: 6851745
Chemical ID:
6851745
Name [?]:
2-(4-chlorophenyl)-3-ethoxy-chromen-4-one
SMILES [?]:
CCOc1c(=O)c2ccccc2oc1c3ccc(cc3)Cl
InChi [?]:
InChI=1/C17H13ClO3/c1-2-20-17-15(19)13-5-3-4-6-14(13)21-16(17)11-7-9-12(18)10-8-11/h3-10H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,9,10,8,11,16,20,17,19,15,18,7,12,5,14,4,21,6,3,13/E:(7,8)(9,10)/rA:21nCCOCCOCCCCCCOCCCCCCCCl/rB:s1;s2;s3;s4;d5;s5;s7;d8;s9;d10;d7s11;s12;d4s13;s14;s15;d16;s17;d18;d15s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13ClO3 |
All Atoms: | 34 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.40179 |
Area: | 479.507 |
Solvation: | -2.58588 |
Coulombic: | -28.3957 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 300.736 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.92 |
LogP (Chemaxon): | 4.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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