Molecule

ID:47643

General Information
Structure
Molecular Formula
C₁₁H₁₅ClN₂O
Molecular Mass
226.7026
Exact Mass
226.08729079
Charge
0
InChI
InChI=1S/C11H15ClN2O/c12-8-1-2-11(10(13)7-8)14-5-3-9(15)4-6-14/h1-2,7,9,15H,3-6,13H2
InChIKey
LTHFHPRRYKAMNS-UHFFFAOYSA-N
Canonic Smiles
OC1CCN(CC1)c1ccc(cc1N)Cl
Isomeric Smiles
N1(c2c(cc(cc2)Cl)N)CCC(CC1)O
Calculated Properties
JChem
Acid pKa
15.17786
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.1622509
LogD (pH = 7.4)
1.174312
Log P
1.174468
Molar Refractivity
63.7161
Polarizability
23.571768
Polar Surface Area
49.49
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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