Molecule

ID:48675

General Information
Structure
Molecular Formula
C₈H₁₁ClN₂O
Molecular Mass
186.63874
Exact Mass
186.05599066
Charge
0
InChI
InChI=1S/C8H11ClN2O/c1-11(5-6-12)8-4-2-3-7(9)10-8/h2-4,12H,5-6H2,1H3
InChIKey
MYUDNTCZDSJQGV-UHFFFAOYSA-N
Canonic Smiles
CN(c1cccc(n1)Cl)CCO
Isomeric Smiles
n1c(N(CCO)C)cccc1Cl
Calculated Properties
JChem
Acid pKa
15.577178
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.5917321
LogD (pH = 7.4)
1.5921888
Log P
1.5921947
Molar Refractivity
50.8016
Polarizability
18.670473
Polar Surface Area
36.36
Rotatable Bonds
3
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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