Molecule

ID:18203

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO
Molecular Mass
175.22702
Exact Mass
175.09971404
Charge
0
InChI
InChI=1S/C11H13NO/c1-11(2,13)8-7-9-3-5-10(12)6-4-9/h3-6,13H,12H2,1-2H3
InChIKey
RJEBGIGOMGXQQE-UHFFFAOYSA-N
Canonic Smiles
CC(C#Cc1ccc(cc1)N)(O)C
Isomeric Smiles
C(#Cc1ccc(N)cc1)C(O)(C)C
Calculated Properties
JChem
Acid pKa
13.727806
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.5278943
LogD (pH = 7.4)
1.547707
Log P
1.5479658
Molar Refractivity
52.2632
Polarizability
20.191927
Polar Surface Area
46.25
Rotatable Bonds
2
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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