Molecule

ID:60657

General Information
Structure
Molecular Formula
C₁₄H₁₇NO₂
Molecular Mass
231.29028
Exact Mass
231.12592879
Charge
0
InChI
InChI=1S/C14H17NO2/c1-8-5-10-9(2)7-14(3,4)15-12(10)11(6-8)13(16)17/h5-7,15H,1-4H3,(H,16,17)
InChIKey
PJASIMMCRYPVCW-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C(=O)O)c2c(c1)C(=CC(N2)(C)C)C
Isomeric Smiles
c12c(C(=O)O)cc(cc1C(=CC(N2)(C)C)C)C
Calculated Properties
JChem
Acid pKa
4.7137146
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.5808294
LogD (pH = 7.4)
0.832228
Log P
3.6247175
Molar Refractivity
70.7614
Polarizability
25.703987
Polar Surface Area
49.33
Rotatable Bonds
1
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