Molecule
ID:79613
General Information
Molecular Formula
C₉H₁₁NO₂
Molecular Mass
165.18914
Exact Mass
165.0789786
Charge
0
InChI
InChI=1S/C9H11NO2/c1-2-10-8-5-3-7(4-6-8)9(11)12/h3-6,10H,2H2,1H3,(H,11,12)
InChIKey
SWXFMMWYVSYQGF-UHFFFAOYSA-N
Canonic Smiles
CCNc1ccc(cc1)C(=O)O
Isomeric Smiles
O=C(c1ccc(cc1)NCC)O
Calculated Properties
JChem
Acid pKa
4.8384147
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.60542375
LogD (pH = 7.4)
-1.1542437
Log P
1.2270261
Molar Refractivity
48.2566
Polarizability
17.477772
Polar Surface Area
49.33
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Loading...
Bioactivity
Loading...