Molecule

ID:42589

General Information
Structure
Molecular Formula
C₁₃H₁₅ClN₂O
Molecular Mass
250.724
Exact Mass
250.08729079
Charge
0
InChI
InChI=1S/C13H15ClN2O/c1-13(2,9-14)12(17)16-11-5-3-10(4-6-11)7-8-15/h3-6H,7,9H2,1-2H3,(H,16,17)
InChIKey
FUBXZOBRCICZJS-UHFFFAOYSA-N
Canonic Smiles
ClCC(C(=O)Nc1ccc(cc1)CC#N)(C)C
Isomeric Smiles
C(=O)(C(CCl)(C)C)Nc1ccc(cc1)CC#N
Calculated Properties
JChem
Acid pKa
13.663687
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.7800105
LogD (pH = 7.4)
2.7800102
Log P
2.7800105
Molar Refractivity
69.736
Polarizability
26.079731
Polar Surface Area
52.89
Rotatable Bonds
4
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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