Molecule

ID:118524

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃N₃O₄
Molecular Mass
239.22792
Exact Mass
239.09060591
Charge
0
InChI
InChI=1S/C10H13N3O4/c1-10(2,3)17-9(16)13-7-5-11-6(4-12-7)8(14)15/h4-5H,1-3H3,(H,14,15)(H,12,13,16)
InChIKey
MOLNWRVQKCBISZ-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ncc(nc1)C(=O)O)OC(C)(C)C
Isomeric Smiles
C(=O)(Nc1ncc(nc1)C(=O)O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
3.499608
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-0.9055122
LogD (pH = 7.4)
-2.2888174
Log P
1.0867529
Molar Refractivity
59.2341
Polarizability
22.126999
Polar Surface Area
101.41
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