Molecule

ID:17810

General Information
Structure
MolImage
Molecular Formula
C₆H₇ClN₂O₂
Molecular Mass
174.58498
Exact Mass
174.01960515
Charge
0
InChI
InChI=1S/C6H7ClN2O2/c1-2-9-5(6(10)11)4(7)3-8-9/h3H,2H2,1H3,(H,10,11)
InChIKey
ZGZXVMWVZJUGBM-UHFFFAOYSA-N
Canonic Smiles
CCn1ncc(c1C(=O)O)Cl
Isomeric Smiles
c1(n(ncc1Cl)CC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1815772
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.3558605
LogD (pH = 7.4)
-2.5092332
Log P
0.93954253
Molar Refractivity
51.6485
Polarizability
15.160034
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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