Molecule

ID:30947

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅NO₂
Molecular Mass
181.2316
Exact Mass
181.11027873
Charge
0
InChI
InChI=1S/C10H15NO2/c1-8-3-2-4-10(5-8)13-7-9(12)6-11/h2-5,9,12H,6-7,11H2,1H3
InChIKey
NUEKYLDQIOYNLD-UHFFFAOYSA-N
Canonic Smiles
NCC(COc1cccc(c1)C)O
Isomeric Smiles
O(c1cc(ccc1)C)CC(O)CN
Calculated Properties
JChem
Acid pKa
14.095948
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.0657837
LogD (pH = 7.4)
-0.9911931
Log P
0.9016772
Molar Refractivity
51.4747
Polarizability
20.43799
Polar Surface Area
55.48
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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