Molecule

ID:101006

General Information
Structure
Molecular Formula
C₁₂H₁₃ClN₂O
Molecular Mass
236.69742
Exact Mass
236.07164073
Charge
0
InChI
InChI=1S/C12H13ClN2O/c13-11-3-1-10(2-4-11)12(9-14)15-5-7-16-8-6-15/h1-4,12H,5-8H2
InChIKey
YBUDMLBUDBGODD-UHFFFAOYSA-N
Canonic Smiles
N#CC(c1ccc(cc1)Cl)N1CCOCC1
Isomeric Smiles
N1(C(C#N)c2ccc(cc2)Cl)CCOCC1
Calculated Properties
JChem
Acid pKa
14.58244
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.047751
LogD (pH = 7.4)
2.0480711
Log P
2.0480752
Molar Refractivity
63.2892
Polarizability
24.573648
Polar Surface Area
36.26
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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