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Chemical ID: 4687918
Chemical ID:
4687918
Name [?]:
5-[[3-chloro-5-(trifluoromethyl)-2-pyridyl]methylene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILES [?]:
CC1(OC(=O)C(=Cc2c(cc(cn2)C(F)(F)F)Cl)C(=O)O1)C
InChi [?]:
InChI=1/C13H9ClF3NO4/c1-12(2)21-10(19)7(11(20)22-12)4-9-8(14)3-6(5-18-9)13(15,16)17/h3-5H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,22,10,7,12,11,6,9,8,4,19,2,14,18,15,16,17,13,5,20,3,21/E:(1,2)(10,11)(15,16,17)(19,20)(21,22)/rA:22nCCOCOCCCCCCCNCFFFClCOOC/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s10;d11;d8s12;s11;s14;s14;s14;s9;s6;d19;s2s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H9ClF3NO4 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.80931 |
Area: | 467.543 |
Solvation: | -3.87926 |
Coulombic: | -59.9598 |
Bond Count [?]
All: | 23 |
Single: | 17 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 335.663 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.27 |
LogP (Chemaxon): | 2.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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