Molecule

ID:6120

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₁ClN₂O₂
Molecular Mass
308.80314
Exact Mass
308.1291556
Charge
0
InChI
InChI=1S/C16H21ClN2O2/c1-20-14-6-7-16(15(17)12-14)21-11-5-3-2-4-9-19-10-8-18-13-19/h6-8,10,12-13H,2-5,9,11H2,1H3
InChIKey
UKVVEWLDHJDSNJ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1)Cl)OCCCCCCn1cncc1
Isomeric Smiles
COc1cc(Cl)c(cc1)OCCCCCCn1cncc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.1024587
LogD (pH = 7.4)
3.566623
Log P
3.6353347
Molar Refractivity
84.4417
Polarizability
32.792847
Polar Surface Area
36.28
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.48
LOG S
-4.27
Solubility (Water)
1.66e-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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