Molecule

ID:62002

General Information
Structure
Molecular Formula
C₁₃H₁₈ClNO₃
Molecular Mass
271.73992
Exact Mass
271.09752112
Charge
0
InChI
InChI=1S/C13H17NO3.ClH/c1-13(12(15)16)10-14(7-8-17-13)9-11-5-3-2-4-6-11;/h2-6H,7-10H2,1H3,(H,15,16);1H
InChIKey
OGSQKWXQUXCUDN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1(C)OCCN(C1)Cc1ccccc1.Cl
Isomeric Smiles
C1(C(=O)O)(CN(Cc2ccccc2)CCO1)C.Cl
Calculated Properties
JChem
Acid pKa
3.1282408
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.8879885
LogD (pH = 7.4)
-1.0351275
Log P
-0.88964
Molar Refractivity
64.2184
Polarizability
25.221172
Polar Surface Area
49.77
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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