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Chemical ID: 7121949
Chemical ID:
7121949
Name [?]:
3-[(4-chloropyrazol-1-yl)methyl]benzoate
SMILES [?]:
c1cc(cc(c1)C(=O)[O-])Cn2cc(cn2)Cl
InChi [?]:
InChI=1/C11H9ClN2O2/c12-10-5-13-14(7-10)6-8-2-1-3-9(4-8)11(15)16/h1-5,7H,6H2,(H,15,16)/p-1
InChi Info:
AuxInfo=1/1/N:1,2,6,4,14,10,12,3,5,13,7,16,15,11,8,9/E:(15,16)/rA:16nCCCCCCCOO-CNCCCNCl/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;s10;s11;d12;s13;s11d14;s13;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H8ClN2O2- |
All Atoms: | 24 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -33.7444 |
Area: | 416.537 |
Solvation: | -44.1578 |
Coulombic: | -4.9929 |
Bond Count [?]
All: | 17 |
Single: | 11 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 235.646 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 1.98 |
LogP (Chemaxon): | 2.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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