Molecule
ID:17235
General Information
Molecular Formula
C₁₃H₁₆N₂O₃
Molecular Mass
248.27774
Exact Mass
248.11609238
Charge
0
InChI
InChI=1S/C13H16N2O3/c1-15-11-4-3-8(18-2)7-10(11)9(5-6-14)12(15)13(16)17/h3-4,7H,5-6,14H2,1-2H3,(H,16,17)
InChIKey
QWQHKPKFCGPLLI-UHFFFAOYSA-N
Canonic Smiles
NCCc1c(C(=O)O)n(c2c1cc(OC)cc2)C
Isomeric Smiles
c12c(n(c(c1CCN)C(=O)O)C)ccc(c2)OC
Calculated Properties
JChem
Acid pKa
3.110164
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.1340243
LogD (pH = 7.4)
-1.1344321
Log P
-1.1330737
Molar Refractivity
68.8665
Polarizability
27.271036
Polar Surface Area
77.48
Rotatable Bonds
4
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...