Molecule

ID:122259

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄N₂O
Molecular Mass
166.22026
Exact Mass
166.11061308
Charge
0
InChI
InChI=1S/C9H14N2O/c1-4-5-11-7(2)9(6-10-11)8(3)12/h6H,4-5H2,1-3H3
InChIKey
HNHSSZURMHIKRN-UHFFFAOYSA-N
Canonic Smiles
CCCn1ncc(c1C)C(=O)C
Isomeric Smiles
c1(c(n(nc1)CCC)C)C(=O)C
Calculated Properties
JChem
Acid pKa
15.382567
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.037581
LogD (pH = 7.4)
1.0376443
Log P
1.0376451
Molar Refractivity
59.7865
Polarizability
18.085724
Polar Surface Area
34.89
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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