Molecule

ID:87684

General Information
Structure
Molecular Formula
C₁₂H₁₅NO₂
Molecular Mass
205.253
Exact Mass
205.11027873
Charge
0
InChI
InChI=1S/C12H15NO2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h6-10H,1-5H2
InChIKey
FUVKJYZTELKRRB-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(cc1)C1CCCCC1
Isomeric Smiles
[N+](=O)(c1ccc(cc1)C1CCCCC1)[O-]
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.028219
LogD (pH = 7.4)
4.028219
Log P
4.028219
Molar Refractivity
59.5743
Polarizability
22.423885
Polar Surface Area
45.82
Rotatable Bonds
2
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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