Molecule
ID:25523
General Information
Molecular Formula
C₁₇H₁₂ClNO₂
Molecular Mass
297.73568
Exact Mass
297.05565631
Charge
0
InChI
InChI=1S/C17H12ClNO2/c1-10-14(18)8-7-12-13(17(20)21)9-15(19-16(10)12)11-5-3-2-4-6-11/h2-9H,1H3,(H,20,21)
InChIKey
ZVEMFXOLQBHHKA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(nc2c1ccc(c2C)Cl)c1ccccc1
Isomeric Smiles
c12nc(cc(c1ccc(c2C)Cl)C(=O)O)c1ccccc1
Calculated Properties
JChem
Acid pKa
3.5801213
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.0230799
LogD (pH = 7.4)
1.5886604
Log P
4.939025
Molar Refractivity
81.8457
Polarizability
33.880417
Polar Surface Area
50.19
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
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
Loading...
Bioactivity
Loading...