Molecule

ID:6408

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₂ClNO₂
Molecular Mass
271.78298
Exact Mass
271.13390663
Charge
0
InChI
InChI=1S/C14H22ClNO2/c1-10-5-6-12(15)13(7-10)18-9-11(17)8-16-14(2,3)4/h5-7,11,16-17H,8-9H2,1-4H3
InChIKey
HQIRNZOQPUAHHV-UHFFFAOYSA-N
Canonic Smiles
OC(COc1cc(C)ccc1Cl)CNC(C)(C)C
Isomeric Smiles
Clc1c(OCC(O)CNC(C)(C)C)cc(cc1)C
Calculated Properties
JChem
Acid pKa
14.087501
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.20999743
LogD (pH = 7.4)
0.6838863
Log P
2.992262
Molar Refractivity
74.8597
Polarizability
29.685394
Polar Surface Area
41.49
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.14
LOG S
-3.28
Solubility (Water)
1.43e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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