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Chemical ID: 7196440
Chemical ID:
7196440
Name [?]:
methyl 1-[(4-chloro-3,5-dimethyl-phenoxy)methyl]pyrazole-3-carboxylate
SMILES [?]:
Cc1cc(cc(c1Cl)C)OCn2ccc(n2)C(=O)OC
InChi [?]:
InChI=1/C14H15ClN2O3/c1-9-6-11(7-10(2)13(9)15)20-8-17-5-4-12(16-17)14(18)19-3/h4-7H,8H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,9,20,14,13,3,5,11,2,6,4,15,7,17,8,16,12,18,19,10/E:(1,2)(6,7)(9,10)/rA:20nCCCCCCCClCOCNCCCNCOOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s4;s10;s11;s12;d13;s14;s12d15;s15;d17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H15ClN2O3 |
All Atoms: | 35 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.23219 |
Area: | 497.101 |
Solvation: | -3.19534 |
Coulombic: | -33.6529 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 294.733 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.39 |
LogP (Chemaxon): | 3.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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