Molecule

ID:57611

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅ClN₂O₂
Molecular Mass
254.7127
Exact Mass
254.08220541
Charge
0
InChI
InChI=1S/C12H15ClN2O2/c13-11-2-1-9(7-14-11)8-15-5-3-10(4-6-15)12(16)17/h1-2,7,10H,3-6,8H2,(H,16,17)
InChIKey
NSZCPXXCEONZJS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)Cc1ccc(nc1)Cl
Isomeric Smiles
c1c(ncc(c1)CN1CCC(CC1)C(=O)O)Cl
Calculated Properties
JChem
Acid pKa
3.4997337
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.1223238
LogD (pH = 7.4)
-1.2471604
Log P
-1.1242166
Molar Refractivity
66.6918
Polarizability
25.591318
Polar Surface Area
53.43
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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