Molecule

ID:17907

General Information
Structure
Molecular Formula
C₁₁H₁₅N₃
Molecular Mass
189.2569
Exact Mass
189.1265975
Charge
0
InChI
InChI=1S/C11H15N3/c1-11(2,3)10-13-8-5-4-7(12)6-9(8)14-10/h4-6H,12H2,1-3H3,(H,13,14)
InChIKey
SLZVZHKZDFTTJL-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc2c(c1)nc([nH]2)C(C)(C)C
Isomeric Smiles
c12c(nc([nH]1)C(C)(C)C)cc(cc2)N
Calculated Properties
JChem
Acid pKa
13.280147
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.0300988
LogD (pH = 7.4)
2.0388806
Log P
2.3531792
Molar Refractivity
57.812
Polarizability
23.105145
Polar Surface Area
54.7
Rotatable Bonds
1
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