Molecule

ID:31209

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅ClN₂O₂
Molecular Mass
254.7127
Exact Mass
254.08220541
Charge
0
InChI
InChI=1S/C12H14N2O2.ClH/c1-2-14-10-6-4-3-5-9(10)13-11(14)7-8-12(15)16;/h3-6H,2,7-8H2,1H3,(H,15,16);1H
InChIKey
LYUPCCBMTJJXIZ-UHFFFAOYSA-N
Canonic Smiles
CCn1c(CCC(=O)O)nc2c1cccc2.Cl
Isomeric Smiles
c1(nc2c(n1CC)cccc2)CCC(=O)O.Cl
Calculated Properties
JChem
Acid pKa
4.456991
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.6648669
LogD (pH = 7.4)
-0.9396045
Log P
0.85038066
Molar Refractivity
59.9478
Polarizability
24.277348
Polar Surface Area
55.12
Rotatable Bonds
4
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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