Molecule

ID:55852

General Information
Structure
Molecular Formula
C₁₂H₁₆ClNO₃
Molecular Mass
257.71334
Exact Mass
257.08187106
Charge
0
InChI
InChI=1S/C12H15NO3.ClH/c14-12(15)9-2-1-3-11(8-9)16-10-4-6-13-7-5-10;/h1-3,8,10,13H,4-7H2,(H,14,15);1H
InChIKey
NJHBJSAWYAVPDL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc(c1)OC1CCNCC1.Cl
Isomeric Smiles
C1CNCCC1Oc1cc(ccc1)C(=O)O.Cl
Calculated Properties
JChem
Acid pKa
3.8376322
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.3622082
LogD (pH = 7.4)
-1.3560333
Log P
-1.355284
Molar Refractivity
59.9338
Polarizability
23.341997
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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