Molecule

ID:122005

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₃O₃
Molecular Mass
247.24992
Exact Mass
247.09569129
Charge
0
InChI
InChI=1S/C12H13N3O3/c1-7(2)10(12(17)18)15-11(16)8-5-3-4-6-9(8)13-14-15/h3-7,10H,1-2H3,(H,17,18)/t10-/m0/s1
InChIKey
CIDCLWSSRNYIAH-JTQLQIEISA-N
Canonic Smiles
CC([C@H](n1nnc2c(c1=O)cccc2)C(=O)O)C
Isomeric Smiles
n1(nnc2c(c1=O)cccc2)[C@H](C(=O)O)C(C)C
Calculated Properties
JChem
Acid pKa
3.1712394
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.6426405
LogD (pH = 7.4)
-0.5034628
Log P
2.946903
Molar Refractivity
67.6519
Polarizability
23.900051
Polar Surface Area
82.33
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
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
Bioactivity
Navigation