Molecule

ID:128491

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅NO₂
Molecular Mass
181.2316
Exact Mass
181.11027873
Charge
0
InChI
InChI=1S/C10H15NO2/c1-11(2)6-5-8-3-4-9(12)10(13)7-8/h3-4,7,12-13H,5-6H2,1-2H3
InChIKey
XJTVXBWTYZCUJX-UHFFFAOYSA-N
Canonic Smiles
CN(CCc1ccc(c(c1)O)O)C
Isomeric Smiles
CN(C)CCc1cc(c(cc1)O)O
Calculated Properties
JChem
Acid pKa
9.741245
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.6800369
LogD (pH = 7.4)
-0.17759511
Log P
1.0448291
Molar Refractivity
53.3175
Polarizability
20.349558
Polar Surface Area
43.7
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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