Molecule

ID:134861

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₂
Molecular Mass
166.18179484
Exact Mass
166.08233344
Charge
0
InChI
InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/i8+1
InChIKey
COLNVLDHVKWLRT-VJJZLTLGSA-N
Canonic Smiles
N[13CH](C(=O)O)Cc1ccccc1
Isomeric Smiles
c1ccc(cc1)C[13CH](C(=O)O)N
Calculated Properties
JChem
Acid pKa
2.4692297
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.1845678
LogD (pH = 7.4)
-1.1878599
Log P
-1.1844385
Molar Refractivity
45.1163
Polarizability
17.887253
Polar Surface Area
63.32
Rotatable Bonds
3
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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