Molecule

ID:59007

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄ClNO₂
Molecular Mass
251.70876
Exact Mass
251.07130637
Charge
0
InChI
InChI=1S/C13H14ClNO2/c1-8-13(12(16)7-14)10-6-9(17-3)4-5-11(10)15(8)2/h4-6H,7H2,1-3H3
InChIKey
JUHGHKOLGPSYIF-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)c1c(C)n(c2c1cc(OC)cc2)C
Isomeric Smiles
c1(ccc2n(c(c(c2c1)C(=O)CCl)C)C)OC
Calculated Properties
JChem
Acid pKa
15.27755
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.4325652
LogD (pH = 7.4)
2.4325652
Log P
2.4325652
Molar Refractivity
68.8101
Polarizability
27.126451
Polar Surface Area
31.23
Rotatable Bonds
3
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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