Molecule

ID:36069

General Information
Structure
Molecular Formula
C₁₃H₁₄ClNO
Molecular Mass
235.70936
Exact Mass
235.07639175
Charge
0
InChI
InChI=1S/C13H14ClNO/c1-8-4-5-11-10(6-8)13(12(16)7-14)9(2)15(11)3/h4-6H,7H2,1-3H3
InChIKey
FNQWKKOZUUPLFQ-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)c1c(C)n(c2c1cc(C)cc2)C
Isomeric Smiles
c1(ccc2n(c(c(c2c1)C(=O)CCl)C)C)C
Calculated Properties
JChem
Acid pKa
15.220904
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.103658
LogD (pH = 7.4)
3.103658
Log P
3.103658
Molar Refractivity
67.3881
Polarizability
26.377844
Polar Surface Area
22.0
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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