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Chemical ID: 4994139
Chemical ID:
4994139
Name [?]:
6-chloro-2-(2,4-dichlorophenyl)-chroman-4-one
SMILES [?]:
c1cc(c(cc1Cl)Cl)C2CC(=O)c3cc(ccc3O2)Cl
InChi [?]:
InChI=1/C15H9Cl3O2/c16-8-2-4-14-11(5-8)13(19)7-15(20-14)10-3-1-9(17)6-12(10)18/h1-6,15H,7H2
InChi Info:
AuxInfo=1/0/N:1,16,2,17,14,5,10,15,6,3,13,4,11,18,9,20,7,8,12,19/rA:20cCCCCCCClClCCCOCCCCCCOCl/rB:s1;d2;s3;d4;d1s5;s6;s4;s3;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s9s18;s15;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H9Cl3O2 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.1639 |
Area: | 494.788 |
Solvation: | -2.20578 |
Coulombic: | -18.1987 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 327.589 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.08 |
LogP (Chemaxon): | 4.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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