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Chemical ID: 7196690
Chemical ID:
7196690
Name [?]:
2-[(2-chlorophenoxy)methyl]pyrazole-3-carboxylate
SMILES [?]:
c1ccc(c(c1)OCn2c(ccn2)C(=O)[O-])Cl
InChi [?]:
InChI=1/C11H9ClN2O3/c12-8-3-1-2-4-10(8)17-7-14-9(11(15)16)5-6-13-14/h1-6H,7H2,(H,15,16)/p-1
InChi Info:
AuxInfo=1/1/N:2,1,3,6,11,12,8,4,10,5,14,17,13,9,15,16,7/E:(15,16)/rA:17nCCCCCCOCNCCCNCOO-Cl/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s9;d10;s11;s9d12;s10;d14;s14;s4;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H8ClN2O3- |
All Atoms: | 25 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -33.9564 |
Area: | 419.955 |
Solvation: | -44.4553 |
Coulombic: | -15.1022 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 251.646 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.23 |
LogP (Chemaxon): | 2.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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