Molecule

ID:30741

General Information
Structure
Molecular Formula
C₄H₆ClN₃O₂
Molecular Mass
163.56234
Exact Mass
163.01485413
Charge
0
InChI
InChI=1S/C4H5N3O2.ClH/c8-4(9)1-7-3-5-2-6-7;/h2-3H,1H2,(H,8,9);1H
InChIKey
BYWALPXCJDSEDI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1cncn1.Cl
Isomeric Smiles
n1cnn(CC(=O)O)c1.Cl
Calculated Properties
JChem
Acid pKa
3.194994
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-3.2961607
LogD (pH = 7.4)
-4.2852464
Log P
-1.2627583
Molar Refractivity
40.2201
Polarizability
10.630646
Polar Surface Area
68.01
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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