Molecule

ID:31567

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈ClNO₃
Molecular Mass
271.73992
Exact Mass
271.09752112
Charge
0
InChI
InChI=1S/C13H17NO3.ClH/c15-13(16)11-4-3-5-12(10-11)17-9-8-14-6-1-2-7-14;/h3-5,10H,1-2,6-9H2,(H,15,16);1H
InChIKey
DNEHUZGXIYVQLT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc(c1)OCCN1CCCC1.Cl
Isomeric Smiles
C(=O)(c1cc(OCCN2CCCC2)ccc1)O.Cl
Calculated Properties
JChem
Acid pKa
3.628714
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.83656716
LogD (pH = 7.4)
-0.8408654
Log P
-0.83353513
Molar Refractivity
65.3375
Polarizability
25.179585
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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