Molecule

ID:16450

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅ClN₂O₂
Molecular Mass
266.7234
Exact Mass
266.08220541
Charge
0
InChI
InChI=1S/C13H14N2O2.ClH/c1-15-5-4-12-10(7-15)9-6-8(13(16)17)2-3-11(9)14-12;/h2-3,6,14H,4-5,7H2,1H3,(H,16,17);1H
InChIKey
ULUFFFPURQWXJJ-UHFFFAOYSA-N
Canonic Smiles
CN1CCc2c(C1)c1cc(ccc1[nH]2)C(=O)O.Cl
Isomeric Smiles
c12c3c([nH]c1ccc(c2)C(=O)O)CCN(C3)C.Cl
Calculated Properties
JChem
Acid pKa
3.6893978
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.2728767
LogD (pH = 7.4)
-1.4748623
Log P
-1.2770358
Molar Refractivity
66.2409
Polarizability
25.938322
Polar Surface Area
56.33
Rotatable Bonds
1
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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