Molecule

ID:37641

General Information
Structure
Molecular Formula
C₁₆H₁₈N₂O₃
Molecular Mass
286.32572
Exact Mass
286.13174245
Charge
0
InChI
InChI=1S/C16H18N2O3/c1-10-2-3-14-13(6-10)11(8-17-14)4-5-18-9-12(16(20)21)7-15(18)19/h2-3,6,8,12,17H,4-5,7,9H2,1H3,(H,20,21)
InChIKey
JNXUSNBLYPRWCT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CC(=O)N(C1)CCc1c[nH]c2c1cc(C)cc2
Isomeric Smiles
N1(C(=O)CC(C1)C(=O)O)CCc1c2c([nH]c1)ccc(c2)C
Calculated Properties
JChem
Acid pKa
4.3762884
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.49453276
LogD (pH = 7.4)
-1.2581316
Log P
1.6480365
Molar Refractivity
78.7358
Polarizability
31.16917
Polar Surface Area
73.4
Rotatable Bonds
4
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