Molecule
ID:122261
General Information
Molecular Formula
C₉H₁₅NO₂
Molecular Mass
169.2209
Exact Mass
169.11027873
Charge
0
InChI
InChI=1S/C9H15NO2/c1-3-7-8(5-6-8)9(11,4-2)12-10-7/h11H,3-6H2,1-2H3
InChIKey
DAOAOVXVNGUXPJ-UHFFFAOYSA-N
Canonic Smiles
CCC1=NOC(C21CC2)(O)CC
Isomeric Smiles
C12(C(ON=C2CC)(O)CC)CC1
Calculated Properties
JChem
Acid pKa
10.907569
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2837994
LogD (pH = 7.4)
2.2883892
Log P
2.2885845
Molar Refractivity
45.0598
Polarizability
17.902838
Polar Surface Area
41.82
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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