Molecule

ID:58369

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅ClN₂O
Molecular Mass
250.724
Exact Mass
250.08729079
Charge
0
InChI
InChI=1S/C13H15ClN2O/c1-13(2)7-9(6-10(17)8-13)16-11-4-3-5-15-12(11)14/h3-6,16H,7-8H2,1-2H3
InChIKey
HOEHDMJRGXLUEV-UHFFFAOYSA-N
Canonic Smiles
O=C1C=C(CC(C1)(C)C)Nc1cccnc1Cl
Isomeric Smiles
C1C(CC(=CC1=O)Nc1c(nccc1)Cl)(C)C
Calculated Properties
JChem
Acid pKa
11.318862
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2871764
LogD (pH = 7.4)
2.287131
Log P
2.287181
Molar Refractivity
72.1104
Polarizability
26.336344
Polar Surface Area
41.99
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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