Molecule

ID:64041

General Information
Structure
Molecular Formula
C₁₂H₁₇NO₂
Molecular Mass
207.26888
Exact Mass
207.12592879
Charge
0
InChI
InChI=1S/C12H17NO2/c14-8-11-6-12(9-15)13(11)7-10-4-2-1-3-5-10/h1-5,11-12,14-15H,6-9H2
InChIKey
STVDKEPRJUNWSZ-UHFFFAOYSA-N
Canonic Smiles
OCC1CC(N1Cc1ccccc1)CO
Isomeric Smiles
N1(Cc2ccccc2)C(CO)CC1CO
Calculated Properties
JChem
Acid pKa
14.807431
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.1692915
LogD (pH = 7.4)
-0.39718303
Log P
0.5424075
Molar Refractivity
59.4221
Polarizability
23.409897
Polar Surface Area
43.7
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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