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Chemical ID: 7189340
Chemical ID:
7189340
Name [?]:
2-(4-chloro-5-methyl-pyrazol-1-yl)propanoate
SMILES [?]:
Cc1c(cnn1C(C)C(=O)[O-])Cl
InChi [?]:
InChI=1/C7H9ClN2O2/c1-4-6(8)3-9-10(4)5(2)7(11)12/h3,5H,1-2H3,(H,11,12)/p-1
InChi Info:
AuxInfo=1/1/N:1,8,4,2,7,3,9,12,5,6,10,11/E:(11,12)/rA:12cCCCCNNCCCOO-Cl/rB:s1;d2;s3;d4;s2s5;s6;s7;s7;d9;s9;s3;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7H8ClN2O2- |
All Atoms: | 20 |
Heavy Atoms: | 12 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -36.8452 |
Area: | 344.414 |
Solvation: | -45.4556 |
Coulombic: | -0.085543 |
Bond Count [?]
All: | 12 |
Single: | 9 |
Double: | 3 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 187.603 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 0.8 |
LogP (Chemaxon): | 0.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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