Molecule

ID:86867

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀ClN₃O
Molecular Mass
247.6803
Exact Mass
247.05123964
Charge
0
InChI
InChI=1S/C12H10ClN3O/c13-11-8(4-3-7-15-11)12(17)16-10-6-2-1-5-9(10)14/h1-7H,14H2,(H,16,17)
InChIKey
LCSCTFTVNQPHTC-UHFFFAOYSA-N
Canonic Smiles
Nc1ccccc1NC(=O)c1cccnc1Cl
Isomeric Smiles
N(c1ccccc1N)C(=O)c1cccnc1Cl
Calculated Properties
JChem
Acid pKa
11.131396
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.8414828
LogD (pH = 7.4)
1.8426613
Log P
1.8427541
Molar Refractivity
70.0011
Polarizability
25.140831
Polar Surface Area
68.01
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