Molecule
ID:121331
General Information
Molecular Formula
C₁₁H₁₄N₄O₃
Molecular Mass
250.25386
Exact Mass
250.10659033
Charge
0
InChI
InChI=1S/C11H14N4O3/c1-7(2)18-10-5-3-8-12-13-9(15(8)14-10)4-6-11(16)17/h3,5,7H,4,6H2,1-2H3,(H,16,17)
InChIKey
XLHJVGFSFHWRHY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1nnc2n1nc(cc2)OC(C)C
Isomeric Smiles
n12c(nnc2CCC(=O)O)ccc(n1)OC(C)C
Calculated Properties
JChem
Acid pKa
3.2606199
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-1.3758096
LogD (pH = 7.4)
-2.5848222
Log P
0.8506177
Molar Refractivity
75.2679
Polarizability
23.864096
Polar Surface Area
89.61
Rotatable Bonds
5
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...