Molecule

ID:118000

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₂
Molecular Mass
165.18914
Exact Mass
165.0789786
Charge
0
InChI
InChI=1S/C9H11NO2/c1-6-3-2-4-7(5-6)8(10)9(11)12/h2-5,8H,10H2,1H3,(H,11,12)
InChIKey
LUSUJXIQPCPYCT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(c1cccc(c1)C)N
Isomeric Smiles
C(=O)(C(c1cc(ccc1)C)N)O
Calculated Properties
JChem
Acid pKa
2.3620923
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.95828646
LogD (pH = 7.4)
-0.97110456
Log P
-0.9584733
Molar Refractivity
45.4025
Polarizability
17.80688
Polar Surface Area
63.32
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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