Molecule

ID:17816

General Information
Structure
Molecular Formula
C₅H₅ClN₂O₂
Molecular Mass
160.5584
Exact Mass
160.00395509
Charge
0
InChI
InChI=1S/C5H5ClN2O2/c6-4-1-7-8(2-4)3-5(9)10/h1-2H,3H2,(H,9,10)
InChIKey
KPXIVTIAZUNIOR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1cc(cn1)Cl
Isomeric Smiles
n1(cc(cn1)Cl)CC(=O)O
Calculated Properties
JChem
Acid pKa
2.8537676
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.1247902
LogD (pH = 7.4)
-3.0078318
Log P
0.37926215
Molar Refractivity
45.8508
Polarizability
13.425203
Polar Surface Area
55.12
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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