Molecule

ID:87881

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO
Molecular Mass
187.23772
Exact Mass
187.09971404
Charge
0
InChI
InChI=1S/C12H13NO/c1-3-9-5-4-6-10-11(14)7-8(2)13-12(9)10/h4-7H,3H2,1-2H3,(H,13,14)
InChIKey
VOOFHJQJGZCKJM-UHFFFAOYSA-N
Canonic Smiles
CCc1cccc2c1nc(C)cc2O
Isomeric Smiles
n1c(cc(c2cccc(c12)CC)O)C
Calculated Properties
JChem
Acid pKa
11.0588255
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.9148962
LogD (pH = 7.4)
2.9165785
Log P
2.9166954
Molar Refractivity
56.1939
Polarizability
22.970533
Polar Surface Area
33.12
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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