Molecule

ID:77352

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₂
Molecular Mass
179.21572
Exact Mass
179.09462866
Charge
0
InChI
InChI=1S/C10H13NO2/c1-7-4-2-3-5-8(7)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m1/s1
InChIKey
NHBKDLSKDKUGSB-SECBINFHSA-N
Canonic Smiles
OC(=O)[C@@H](Cc1ccccc1C)N
Isomeric Smiles
O=C([C@H](N)Cc1c(cccc1)C)O
Calculated Properties
JChem
Acid pKa
2.5818954
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.67103803
LogD (pH = 7.4)
-0.6741382
Log P
-0.6708381
Molar Refractivity
50.1575
Polarizability
19.650871
Polar Surface Area
63.32
Rotatable Bonds
3
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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