Molecule
ID:124312
General Information
Molecular Formula
C₁₀H₁₀N₄O₂
Molecular Mass
218.212
Exact Mass
218.08037558
Charge
0
InChI
InChI=1S/C10H10N4O2/c1-6-3-4-8(10(15)16)9(7(6)2)14-5-11-12-13-14/h3-5H,1-2H3,(H,15,16)
InChIKey
XKXPVUJADHLQML-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(c(c1n1cnnn1)C)C
Isomeric Smiles
n1(c2c(C(=O)O)ccc(c2C)C)nnnc1
Calculated Properties
JChem
Acid pKa
3.4965134
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.29993725
LogD (pH = 7.4)
-1.68133
Log P
1.6950959
Molar Refractivity
60.3315
Polarizability
21.559084
Polar Surface Area
80.9
Rotatable Bonds
2
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...