Molecule

ID:21650

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅ClN₂O₃
Molecular Mass
282.7228
Exact Mass
282.07712003
Charge
0
InChI
InChI=1S/C13H15ClN2O3/c14-10-4-2-1-3-9(10)8-16-6-5-15-13(19)11(16)7-12(17)18/h1-4,11H,5-8H2,(H,15,19)(H,17,18)
InChIKey
SPWNROYGRVIXKP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1C(=O)NCCN1Cc1ccccc1Cl
Isomeric Smiles
N1(C(C(=O)NCC1)CC(=O)O)Cc1c(Cl)cccc1
Calculated Properties
JChem
Acid pKa
3.285838
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.90098673
LogD (pH = 7.4)
-2.0273333
Log P
-0.8112145
Molar Refractivity
70.7693
Polarizability
27.669386
Polar Surface Area
69.64
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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