Molecule
ID:122449
General Information
Molecular Formula
C₁₂H₁₃NO₂
Molecular Mass
203.23712
Exact Mass
203.09462866
Charge
0
InChI
InChI=1S/C12H13NO2/c1-9-11(7-8-14)12(15-13-9)10-5-3-2-4-6-10/h2-6,14H,7-8H2,1H3
InChIKey
CTRGNEVRQGHWCZ-UHFFFAOYSA-N
Canonic Smiles
OCCc1c(C)noc1c1ccccc1
Isomeric Smiles
c1(c(c(no1)C)CCO)c1ccccc1
Calculated Properties
JChem
Acid pKa
15.5912075
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.5576701
LogD (pH = 7.4)
1.557699
Log P
1.5576993
Molar Refractivity
58.6761
Polarizability
23.253592
Polar Surface Area
46.26
Rotatable Bonds
3
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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