Molecule

ID:59015

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO
Molecular Mass
187.23772
Exact Mass
187.09971404
Charge
0
InChI
InChI=1S/C12H13NO/c1-7-4-5-10-11(6-7)13-8(2)12(10)9(3)14/h4-6,13H,1-3H3
InChIKey
URQFZAQYZPSEPC-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(c1)[nH]c(c2C(=O)C)C
Isomeric Smiles
c1c(cc2[nH]c(c(c2c1)C(=O)C)C)C
Calculated Properties
JChem
Acid pKa
13.851591
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.342638
LogD (pH = 7.4)
2.342638
Log P
2.342638
Molar Refractivity
57.7382
Polarizability
22.848932
Polar Surface Area
32.86
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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