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Chemical ID: 7196277
Chemical ID:
7196277
Name [?]:
1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxylate
SMILES [?]:
Cc1cc(cc(c1)OCn2ccc(n2)C(=O)[O-])C
InChi [?]:
InChI=1/C13H14N2O3/c1-9-5-10(2)7-11(6-9)18-8-15-4-3-12(14-15)13(16)17/h3-7H,8H2,1-2H3,(H,16,17)/p-1
InChi Info:
AuxInfo=1/1/N:1,18,12,11,3,7,5,9,2,4,6,13,15,14,10,16,17,8/E:(1,2)(6,7)(9,10)(16,17)/rA:18nCCCCCCCOCNCCCNCOO-C/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;s10;d11;s12;s10d13;s13;d15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H13N2O3- |
All Atoms: | 31 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -34.1961 |
Area: | 443.673 |
Solvation: | -45.2879 |
Coulombic: | -14.0766 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 245.254 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.39 |
LogP (Chemaxon): | 3.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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