Molecule

ID:15678

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃ClN₂O₂
Molecular Mass
252.69682
Exact Mass
252.06655535
Charge
0
InChI
InChI=1S/C12H12N2O2.ClH/c1-8-6-9(2)14(13-8)11-5-3-4-10(7-11)12(15)16;/h3-7H,1-2H3,(H,15,16);1H
InChIKey
OCROVFBMNCUDGF-UHFFFAOYSA-N
Canonic Smiles
Cc1nn(c(c1)C)c1cccc(c1)C(=O)O.Cl
Isomeric Smiles
c1(cccc(c1)C(=O)O)n1nc(cc1C)C.Cl
Calculated Properties
JChem
Acid pKa
3.986986
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.47749487
LogD (pH = 7.4)
-1.1457536
Log P
1.7068517
Molar Refractivity
61.4171
Polarizability
23.25213
Polar Surface Area
55.12
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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