Molecule

ID:13146

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₃O₃
Molecular Mass
247.24992
Exact Mass
247.09569129
Charge
0
InChI
InChI=1S/C12H13N3O3/c1-13-11(16)6-10-14-8-4-2-3-5-9(8)15(10)7-12(17)18/h2-5H,6-7H2,1H3,(H,13,16)(H,17,18)
InChIKey
FOCDZYNEICKHPV-UHFFFAOYSA-N
Canonic Smiles
CNC(=O)Cc1nc2c(n1CC(=O)O)cccc2
Isomeric Smiles
c12c(cccc1)n(c(n2)CC(=O)NC)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.883638
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.1357788
LogD (pH = 7.4)
-2.7038546
Log P
-0.74142385
Molar Refractivity
63.4535
Polarizability
25.580275
Polar Surface Area
84.22
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