Molecule

ID:4381

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₀ClNO
Molecular Mass
289.7998
Exact Mass
289.12334195
Charge
0
InChI
InChI=1S/C17H20ClNO/c1-19(2)13-12-17(20,14-8-4-3-5-9-14)15-10-6-7-11-16(15)18/h3-11,20H,12-13H2,1-2H3
InChIKey
WRCHFMBCVFFYEQ-UHFFFAOYSA-N
Canonic Smiles
CN(CCC(c1ccccc1Cl)(c1ccccc1)O)C
Isomeric Smiles
Clc1c(C(O)(CCN(C)C)c2ccccc2)cccc1
Calculated Properties
JChem
Acid pKa
13.183453
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.325964
LogD (pH = 7.4)
1.974095
Log P
3.4578342
Molar Refractivity
84.9366
Polarizability
33.143585
Polar Surface Area
23.47
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.51
LOG S
-3.67
Solubility (Water)
6.21e-02 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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