Molecule

ID:31569

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆ClNO₃
Molecular Mass
245.70264
Exact Mass
245.08187106
Charge
0
InChI
InChI=1S/C11H15NO3.ClH/c1-12(2)6-7-15-10-5-3-4-9(8-10)11(13)14;/h3-5,8H,6-7H2,1-2H3,(H,13,14);1H
InChIKey
IQMGRJNSUXOZMW-UHFFFAOYSA-N
Canonic Smiles
CN(CCOc1cccc(c1)C(=O)O)C.Cl
Isomeric Smiles
C(=O)(c1cc(OCCN(C)C)ccc1)O.Cl
Calculated Properties
JChem
Acid pKa
3.7921724
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.2435513
LogD (pH = 7.4)
-1.2515255
Log P
-1.2392045
Molar Refractivity
57.7965
Polarizability
22.226961
Polar Surface Area
49.77
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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