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Chemical ID: 7196270
Chemical ID:
7196270
Name [?]:
1-[(3-chloro-4-fluoro-phenoxy)methyl]pyrazole-3-carboxylate
SMILES [?]:
c1cc(c(cc1OCn2ccc(n2)C(=O)[O-])Cl)F
InChi [?]:
InChI=1/C11H8ClFN2O3/c12-8-5-7(1-2-9(8)13)18-6-15-4-3-10(14-15)11(16)17/h1-5H,6H2,(H,16,17)/p-1
InChi Info:
AuxInfo=1/1/N:1,2,11,10,5,8,6,4,3,12,14,17,18,13,9,15,16,7/E:(16,17)/rA:18nCCCCCCOCNCCCNCOO-ClF/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;d10;s11;s9d12;s12;d14;s14;s4;s3;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H7ClFN2O3- |
All Atoms: | 25 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -34.3659 |
Area: | 443.502 |
Solvation: | -45.4535 |
Coulombic: | -17.832 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 269.636 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.3 |
LogP (Chemaxon): | 2.88 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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