Molecule

ID:73107

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₈ClNO₃
Molecular Mass
247.71852
Exact Mass
247.09752112
Charge
0
InChI
InChI=1S/C11H17NO3.ClH/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8;/h3-5,7,11-15H,6H2,1-2H3;1H
InChIKey
IROWCYIEJAOFOW-UHFFFAOYSA-N
Canonic Smiles
CC(NCC(c1ccc(c(c1)O)O)O)C.Cl
Isomeric Smiles
c1c(c(cc(c1)C(O)CNC(C)C)O)O.Cl
Calculated Properties
Provided by Enamine
CLogP
0.15
H Donor
4
Polar Surface Area
72.72
Rotatable Bonds
4
JChem
Polar Surface Area
72.72
H Donor
4
H Acceptors
4
Rotatable Bonds
4
Lipinski's Rule of Five
true
Log P
0.24
LogD (pH = 5.5)
-2.10
LogD (pH = 7.4)
-0.99
Acid pKa
9.81
Molar Refractivity
58.40
Polarizability
22.83
LOG S
-0.69
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
References
Bioactivity
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