Molecule

ID:42011

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈ClN₃O
Molecular Mass
233.65372
Exact Mass
233.03558957
Charge
0
InChI
InChI=1S/C11H8ClN3O/c12-9-2-1-3-10(4-9)16-7-11(15)8(5-13)6-14/h1-4H,7,15H2
InChIKey
SBWFFRVKUYJGAE-UHFFFAOYSA-N
Canonic Smiles
N#CC(=C(COc1cccc(c1)Cl)N)C#N
Isomeric Smiles
C(=C(COc1cc(Cl)ccc1)N)(C#N)C#N
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.3054537
LogD (pH = 7.4)
1.3054538
Log P
1.3054538
Molar Refractivity
61.387
Polarizability
22.70035
Polar Surface Area
82.83
Rotatable Bonds
3
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