Molecule

ID:11539

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁NO
Molecular Mass
137.17904
Exact Mass
137.08406398
Charge
0
InChI
InChI=1S/C8H11NO/c1-5-3-6(2)8(10)7(9)4-5/h3-4,10H,9H2,1-2H3
InChIKey
GISWNAMJAQRJPC-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)c(c(c1)N)O
Isomeric Smiles
c1c(cc(c(c1C)O)N)C
Calculated Properties
JChem
Acid pKa
11.059604
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.7415843
LogD (pH = 7.4)
1.8656204
Log P
1.8675973
Molar Refractivity
42.8217
Polarizability
15.602186
Polar Surface Area
46.25
Rotatable Bonds
0
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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