Molecule

ID:55851

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆ClNO₃
Molecular Mass
257.71334
Exact Mass
257.08187106
Charge
0
InChI
InChI=1S/C12H15NO3.ClH/c14-12(15)10-3-1-2-4-11(10)16-9-5-7-13-8-6-9;/h1-4,9,13H,5-8H2,(H,14,15);1H
InChIKey
RQWGPTKBRMVUIO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccccc1OC1CCNCC1.Cl
Isomeric Smiles
C1NCCC(C1)Oc1ccccc1C(=O)O.Cl
Calculated Properties
JChem
Acid pKa
3.7129965
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.3603263
LogD (pH = 7.4)
-1.3560419
Log P
-1.3552554
Molar Refractivity
59.9338
Polarizability
23.344194
Polar Surface Area
58.56
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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