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Chemical ID: 6753657
Chemical ID:
6753657
Name [?]:
3-(pyrazol-1-ylmethyl)benzoate
SMILES [?]:
c1cc(cc(c1)C(=O)[O-])Cn2cccn2
InChi [?]:
InChI=1/C11H10N2O2/c14-11(15)10-4-1-3-9(7-10)8-13-6-2-5-12-13/h1-7H,8H2,(H,14,15)/p-1
InChi Info:
AuxInfo=1/1/N:1,13,2,6,14,12,4,10,3,5,7,15,11,8,9/E:(14,15)/rA:15nCCCCCCCOO-CNCCCN/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;s10;s11;d12;s13;s11d14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H9N2O2- |
All Atoms: | 24 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -35.3891 |
Area: | 380.082 |
Solvation: | -44.8912 |
Coulombic: | -3.53396 |
Bond Count [?]
All: | 16 |
Single: | 10 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 201.201 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 1.44 |
LogP (Chemaxon): | 1.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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