Molecule

ID:16703

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅NO₂
Molecular Mass
181.2316
Exact Mass
181.11027873
Charge
0
InChI
InChI=1S/C10H15NO2/c11-6-10(12)8-13-7-9-4-2-1-3-5-9/h1-5,10,12H,6-8,11H2
InChIKey
ZGHLNQMMKJNJIH-UHFFFAOYSA-N
Canonic Smiles
NCC(COCc1ccccc1)O
Isomeric Smiles
c1(COCC(CN)O)ccccc1
Calculated Properties
JChem
Acid pKa
14.114331
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.5689003
LogD (pH = 7.4)
-1.6519777
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
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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