Molecule

ID:67305

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₂
Molecular Mass
165.18914
Exact Mass
165.0789786
Charge
0
InChI
InChI=1S/C9H11NO2/c1-5-3-6(2)8(10)7(4-5)9(11)12/h3-4H,10H2,1-2H3,(H,11,12)
InChIKey
GIMYRAQQQBFFFJ-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)c(c(c1)C(=O)O)N
Isomeric Smiles
C(=O)(c1c(c(cc(c1)C)C)N)O
Calculated Properties
JChem
Acid pKa
4.995337
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.6181393
LogD (pH = 7.4)
-0.11298046
Log P
2.4787455
Molar Refractivity
48.097
Polarizability
17.32879
Polar Surface Area
63.32
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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