Molecule
ID:60633
General Information
Molecular Formula
C₁₂H₁₅NO₂
Molecular Mass
205.253
Exact Mass
205.11027873
Charge
0
InChI
InChI=1S/C12H15NO2/c14-11(15)12(8-4-5-9-13-12)10-6-2-1-3-7-10/h1-3,6-7,13H,4-5,8-9H2,(H,14,15)
InChIKey
ROLZGXIJZZQJSA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1(CCCCN1)c1ccccc1
Isomeric Smiles
C1NC(CCC1)(c1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
1.8814688
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.32335618
LogD (pH = 7.4)
-0.32477322
Log P
-0.32333836
Molar Refractivity
57.2426
Polarizability
22.678183
Polar Surface Area
49.33
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
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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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