Molecule

ID:66871

General Information
Structure
MolImage
Molecular Formula
C₅H₃ClN₂O₂
Molecular Mass
158.54252
Exact Mass
157.98830503
Charge
0
InChI
InChI=1S/C5H3ClN2O2/c6-4-3(5(9)10)7-1-2-8-4/h1-2H,(H,9,10)
InChIKey
PMRPVXLESNMKLG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nccnc1Cl
Isomeric Smiles
c1(c(nccn1)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
3.0806627
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.9847602
LogD (pH = 7.4)
-3.0589087
Log P
0.40555605
Molar Refractivity
34.4945
Polarizability
13.038799
Polar Surface Area
63.08
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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