Molecule

ID:13189

General Information
Structure
MolImage
Molecular Formula
C₆H₉ClN₂O₂
Molecular Mass
176.60086
Exact Mass
176.03525522
Charge
0
InChI
InChI=1S/C6H8N2O2.ClH/c1-4-5(6(9)10)3-8(2)7-4;/h3H,1-2H3,(H,9,10);1H
InChIKey
PCSQHYMWILFNMX-UHFFFAOYSA-N
Canonic Smiles
Cn1nc(c(c1)C(=O)O)C.Cl
Isomeric Smiles
c1(c(nn(c1)C)C)C(=O)O.Cl
Calculated Properties
JChem
Acid pKa
3.3083177
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.0829594
LogD (pH = 7.4)
-3.2544768
Log P
-0.10247302
Molar Refractivity
46.8091
Polarizability
13.07526
Polar Surface Area
55.12
Rotatable Bonds
1
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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