Molecule

ID:88450

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅NO₂
Molecular Mass
181.2316
Exact Mass
181.11027873
Charge
0
InChI
InChI=1S/C10H15NO2/c11-10(6-12)8-13-7-9-4-2-1-3-5-9/h1-5,10,12H,6-8,11H2/t10-/m1/s1
InChIKey
ZJUOMDNENVWMPL-SNVBAGLBSA-N
Canonic Smiles
OC[C@H](COCc1ccccc1)N
Isomeric Smiles
O(C[C@H](N)CO)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
15.053383
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.511566
LogD (pH = 7.4)
-1.2860386
Log P
0.42170382
Molar Refractivity
51.5374
Polarizability
20.526318
Polar Surface Area
55.48
Rotatable Bonds
5
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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