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Chemical ID: 7196264
Chemical ID:
7196264
Name [?]:
1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxylate
SMILES [?]:
c1cc(c(cc1Cl)Cl)OCn2ccc(n2)C(=O)[O-]
InChi [?]:
InChI=1/C11H8Cl2N2O3/c12-7-1-2-10(8(13)5-7)18-6-15-4-3-9(14-15)11(16)17/h1-5H,6H2,(H,16,17)/p-1
InChi Info:
AuxInfo=1/1/N:1,2,13,12,5,10,6,4,14,3,16,7,8,15,11,17,18,9/E:(16,17)/rA:18nCCCCCCClClOCNCCCNCOO-/rB:s1;d2;s3;d4;d1s5;s6;s4;s3;s9;s10;s11;d12;s13;s11d14;s14;d16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H7Cl2N2O3- |
All Atoms: | 25 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -33.4279 |
Area: | 467.763 |
Solvation: | -45.1219 |
Coulombic: | -14.8201 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 286.09 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.76 |
LogP (Chemaxon): | 3.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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