Molecule
ID:123456
General Information
Molecular Formula
C₁₃H₁₆N₂O₃
Molecular Mass
248.27774
Exact Mass
248.11609238
Charge
0
InChI
InChI=1S/C13H16N2O3/c16-11(15-10-4-3-7-14-9-10)8-13(12(17)18)5-1-2-6-13/h3-4,7,9H,1-2,5-6,8H2,(H,15,16)(H,17,18)
InChIKey
PITWTFQKZMEVBO-UHFFFAOYSA-N
Canonic Smiles
O=C(CC1(CCCC1)C(=O)O)Nc1cccnc1
Isomeric Smiles
C1(C(=O)O)(CC(=O)Nc2cnccc2)CCCC1
Calculated Properties
JChem
Acid pKa
3.7929447
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.2012657
LogD (pH = 7.4)
-1.8211417
Log P
0.6211046
Molar Refractivity
66.1327
Polarizability
25.180973
Polar Surface Area
79.29
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
No Data Available
Click here to submit data
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...