Molecule

ID:21059

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆ClNO₃
Molecular Mass
257.71334
Exact Mass
257.08187106
Charge
0
InChI
InChI=1S/C12H15NO3.ClH/c1-15-12(14)9-3-2-4-10(7-9)16-11-5-6-13-8-11;/h2-4,7,11,13H,5-6,8H2,1H3;1H
InChIKey
CSMHAEDONDAFFF-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cccc(c1)OC1CNCC1.Cl
Isomeric Smiles
C(=O)(c1cc(OC2CCNC2)ccc1)OC.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.8268365
LogD (pH = 7.4)
-1.3225714
Log P
1.4028499
Molar Refractivity
59.8375
Polarizability
23.59146
Polar Surface Area
47.56
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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