Molecule

ID:69292

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₂
Molecular Mass
179.21572
Exact Mass
179.09462866
Charge
0
InChI
InChI=1S/C10H13NO2/c1-11-9(10(12)13)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,12,13)/t9-/m0/s1
InChIKey
SCIFESDRCALIIM-VIFPVBQESA-N
Canonic Smiles
CN[C@H](C(=O)O)Cc1ccccc1
Isomeric Smiles
C(=O)([C@@H](NC)Cc1ccccc1)O
Calculated Properties
JChem
Acid pKa
2.1090274
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.9613091
LogD (pH = 7.4)
-0.96148413
Log P
-0.96121764
Molar Refractivity
49.8909
Polarizability
19.727846
Polar Surface Area
49.33
Rotatable Bonds
4
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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