Molecule

ID:57007

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₁ClN₂O₂
Molecular Mass
298.72374
Exact Mass
298.05090528
Charge
0
InChI
InChI=1S/C16H11ClN2O2/c17-10-3-6-14-12(7-10)13(16(20)21)8-15(19-14)9-1-4-11(18)5-2-9/h1-8H,18H2,(H,20,21)
InChIKey
VLQXLFDKZMMXRZ-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)c1nc2ccc(cc2c(c1)C(=O)O)Cl
Isomeric Smiles
c1(ccc2c(c1)c(cc(n2)c1ccc(cc1)N)C(=O)O)Cl
Calculated Properties
JChem
Acid pKa
3.815943
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.6663989
LogD (pH = 7.4)
0.2426218
Log P
2.919995
Molar Refractivity
81.5049
Polarizability
33.230503
Polar Surface Area
76.21
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