Molecule

ID:55342

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁ClN₂O
Molecular Mass
186.63874
Exact Mass
186.05599066
Charge
0
InChI
InChI=1S/C8H10N2O.ClH/c9-5-6-3-1-2-4-7(6)8(10)11;/h1-4H,5,9H2,(H2,10,11);1H
InChIKey
SMOLWQMCYOIZKS-UHFFFAOYSA-N
Canonic Smiles
NCc1ccccc1C(=O)N.Cl
Isomeric Smiles
C(=O)(c1c(CN)cccc1)N.Cl
Calculated Properties
JChem
Acid pKa
14.431788
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.9543843
LogD (pH = 7.4)
-1.6391549
Log P
-0.050345454
Molar Refractivity
43.6098
Polarizability
16.52084
Polar Surface Area
69.11
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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