Molecule

ID:57403

General Information
Structure
Molecular Formula
C₁₂H₁₃NO₂
Molecular Mass
203.23712
Exact Mass
203.09462866
Charge
0
InChI
InChI=1S/C12H13NO2/c1-3-13-10-5-4-8(2)6-9(10)11(14)7-12(13)15/h4-7,14H,3H2,1-2H3
InChIKey
NBQFLJHARUBXDQ-UHFFFAOYSA-N
Canonic Smiles
CCn1c(=O)cc(c2c1ccc(c2)C)O
Isomeric Smiles
c1(ccc2c(c1)c(cc(=O)n2CC)O)C
Calculated Properties
JChem
Acid pKa
7.5528946
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.5740682
LogD (pH = 7.4)
1.3470659
Log P
1.5778909
Molar Refractivity
60.0772
Polarizability
22.206163
Polar Surface Area
40.54
Rotatable Bonds
1
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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