Molecule

ID:4084

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄N₂O
Molecular Mass
166.22026
Exact Mass
166.11061308
Charge
0
InChI
InChI=1S/C9H14N2O/c1-7(2)6-8-9(12-3)11-5-4-10-8/h4-5,7H,6H2,1-3H3
InChIKey
UXFSPRAGHGMRSQ-UHFFFAOYSA-N
Canonic Smiles
COc1nccnc1CC(C)C
Isomeric Smiles
n1c(c(ncc1)OC)CC(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.5381684
LogD (pH = 7.4)
1.5381808
Log P
1.538181
Molar Refractivity
46.8889
Polarizability
18.346811
Polar Surface Area
35.01
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.11
LOG S
-0.9
Solubility (Water)
2.09e+01 g/l
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
References
Bioactivity
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