Molecule

ID:89621

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₂
Molecular Mass
165.18914
Exact Mass
165.0789786
Charge
0
InChI
InChI=1S/C9H11NO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2,10H2,1H3
InChIKey
ZMCBYSBVJIMENC-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cccc(c1)N
Isomeric Smiles
O(C(=O)c1cccc(c1)N)CC
Calculated Properties
JChem
LogD (pH = 7.4)
1.50
LogD (pH = 5.5)
1.50
Log P
1.50
Rotatable Bonds
3
H Donor
1
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
2.89
Polar Surface Area
52.32
Polarizability
17.65
Molar Refractivity
47.53
LOG S
-1.88
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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