Molecule
ID:123692
General Information
Molecular Formula
C₁₁H₁₂N₄O₂
Molecular Mass
232.23858
Exact Mass
232.09602564
Charge
0
InChI
InChI=1S/C11H12N4O2/c1-7(2)15-13-10(12-14-15)8-3-5-9(6-4-8)11(16)17/h3-7H,1-2H3,(H,16,17)
InChIKey
SAULKPQZTVSKBW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)c1nnn(n1)C(C)C
Isomeric Smiles
n1n(nnc1c1ccc(C(=O)O)cc1)C(C)C
Calculated Properties
JChem
Acid pKa
3.694552
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.71545
LogD (pH = 7.4)
-0.82291216
Log P
2.5205846
Molar Refractivity
85.0598
Polarizability
23.458332
Polar Surface Area
80.9
Rotatable Bonds
3
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...