Molecule

ID:17059

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₂
Molecular Mass
179.21572
Exact Mass
179.09462866
Charge
0
InChI
InChI=1S/C10H13NO2/c1-11(2)7-8-3-5-9(6-4-8)10(12)13/h3-6H,7H2,1-2H3,(H,12,13)
InChIKey
ABFSTRGQQNSRNH-UHFFFAOYSA-N
Canonic Smiles
CN(Cc1ccc(cc1)C(=O)O)C
Isomeric Smiles
c1(ccc(cc1)C(=O)O)CN(C)C
Calculated Properties
JChem
Acid pKa
3.5991757
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.1603934
LogD (pH = 7.4)
-1.165425
Log P
-1.1575856
Molar Refractivity
51.8569
Polarizability
19.695614
Polar Surface Area
40.54
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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
Bioactivity
Navigation