Molecule

ID:109567

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄N₂O
Molecular Mass
166.22026
Exact Mass
166.11061308
Charge
0
InChI
InChI=1S/C9H14N2O/c1-4-7(2)8-9(12-3)11-6-5-10-8/h5-7H,4H2,1-3H3
InChIKey
QMQDJVIJVPEQHE-UHFFFAOYSA-N
Canonic Smiles
CCC(c1nccnc1OC)C
Isomeric Smiles
CCC(C)c1nccnc1OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.7941389
LogD (pH = 7.4)
1.7941481
Log P
1.7941482
Molar Refractivity
46.9148
Polarizability
18.346375
Polar Surface Area
35.01
Rotatable Bonds
3
Lipinski's Rule of Five
true
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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