Molecule

ID:45378

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀ClN₃O
Molecular Mass
247.6803
Exact Mass
247.05123964
Charge
0
InChI
InChI=1S/C12H10ClN3O/c13-10-2-1-9(7-11(10)14)16-12(17)8-3-5-15-6-4-8/h1-7H,14H2,(H,16,17)
InChIKey
BCDFJEXWQOMIRA-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccncc1)Nc1ccc(c(c1)N)Cl
Isomeric Smiles
C(=O)(Nc1cc(c(cc1)Cl)N)c1ccncc1
Calculated Properties
JChem
Acid pKa
12.240446
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.6220853
LogD (pH = 7.4)
1.6225648
Log P
1.622577
Molar Refractivity
68.9398
Polarizability
25.059484
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