Molecule

ID:18975

General Information
Structure
MolImage
Molecular Formula
C₆H₉ClN₂O₂
Molecular Mass
176.60086
Exact Mass
176.03525522
Charge
0
InChI
InChI=1S/C6H8N2O2.ClH/c1-2-8-4-7-3-5(8)6(9)10;/h3-4H,2H2,1H3,(H,9,10);1H
InChIKey
ATDAAXJAFOZUGV-UHFFFAOYSA-N
Canonic Smiles
CCn1cncc1C(=O)O.Cl
Isomeric Smiles
c1(n(cnc1)CC)C(=O)O.Cl
Calculated Properties
JChem
Acid pKa
0.8500761
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.8185661
LogD (pH = 7.4)
-1.3158791
Log P
-0.80666363
Molar Refractivity
35.7918
Polarizability
13.155215
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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