Molecule

ID:50413

General Information
Structure
MolImage
Molecular Formula
C₉H₁₆N₂O
Molecular Mass
168.23614
Exact Mass
168.12626314
Charge
0
InChI
InChI=1S/C9H16N2O/c12-9(7-3-1-2-4-7)11-8-5-10-6-8/h7-8,10H,1-6H2,(H,11,12)
InChIKey
JPIMUWDMSWOUIY-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CCCC1)NC1CNC1
Isomeric Smiles
C(=O)(NC1CNC1)C1CCCC1
Calculated Properties
JChem
Acid pKa
15.850473
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.7048445
LogD (pH = 7.4)
-1.3317825
Log P
0.38616002
Molar Refractivity
46.3894
Polarizability
18.585028
Polar Surface Area
41.13
Rotatable Bonds
2
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
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Molecule Details
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References
Bioactivity
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