Molecule

ID:59787

General Information
Structure
MolImage
Molecular Formula
C₁₁H₇ClN₂O
Molecular Mass
218.63908
Exact Mass
218.02469053
Charge
0
InChI
InChI=1S/C11H7ClN2O/c12-7-1-2-8-9(11(15)3-4-13)6-14-10(8)5-7/h1-2,5-6,14H,3H2
InChIKey
IVZYBUVHLPUYDV-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)c1c[nH]c2c1ccc(c2)Cl
Isomeric Smiles
c1(c[nH]c2c1ccc(c2)Cl)C(=O)CC#N
Calculated Properties
JChem
Acid pKa
8.4046545
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.1833372
LogD (pH = 7.4)
2.142947
Log P
2.1838772
Molar Refractivity
57.6755
Polarizability
22.819536
Polar Surface Area
56.65
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