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Chemical ID: 6762009
Chemical ID:
6762009
Name [?]:
1-[(4-chloro-3-methyl-phenoxy)methyl]pyrazole-3-carboxylate
SMILES [?]:
Cc1cc(ccc1Cl)OCn2ccc(n2)C(=O)[O-]
InChi [?]:
InChI=1/C12H11ClN2O3/c1-8-6-9(2-3-10(8)13)18-7-15-5-4-11(14-15)12(16)17/h2-6H,7H2,1H3,(H,16,17)/p-1
InChi Info:
AuxInfo=1/1/N:1,5,6,13,12,3,10,2,4,7,14,16,8,15,11,17,18,9/E:(16,17)/rA:18nCCCCCCCClOCNCCCNCOO-/rB:s1;s2;d3;s4;d5;d2s6;s7;s4;s9;s10;s11;d12;s13;s11d14;s14;d16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H10ClN2O3- |
All Atoms: | 28 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -33.7812 |
Area: | 453.15 |
Solvation: | -45.11 |
Coulombic: | -14.6079 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 265.672 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.36 |
LogP (Chemaxon): | 3.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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