Molecule

ID:116640

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀ClN₅O
Molecular Mass
251.6723
Exact Mass
251.05738765
Charge
0
InChI
InChI=1S/C10H10ClN5O/c1-5-2-3-6(4-7(5)11)16-9(12)8(10(13)17)14-15-16/h2-4H,12H2,1H3,(H2,13,17)
InChIKey
CWYXCOHSDUYWHT-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1nnn(c1N)c1ccc(c(c1)Cl)C
Isomeric Smiles
n1(c(c(nn1)C(=O)N)N)c1cc(c(cc1)C)Cl
Calculated Properties
JChem
Acid pKa
13.046228
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.9425089
LogD (pH = 7.4)
1.9425111
Log P
1.9425102
Molar Refractivity
65.2828
Polarizability
24.1981
Polar Surface Area
99.82
Rotatable Bonds
2
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