Molecule

ID:62813

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂ClNO₃
Molecular Mass
277.70298
Exact Mass
277.05057093
Charge
0
InChI
InChI=1S/C14H12ClNO3/c1-2-9-4-3-5-11(6-9)19-13-12(14(17)18)7-10(15)8-16-13/h3-8H,2H2,1H3,(H,17,18)
InChIKey
AJPRBRYNUNVGNF-UHFFFAOYSA-N
Canonic Smiles
CCc1cccc(c1)Oc1ncc(cc1C(=O)O)Cl
Isomeric Smiles
c1(c(ncc(c1)Cl)Oc1cc(ccc1)CC)C(=O)O
Calculated Properties
JChem
Acid pKa
4.3940086
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.9328191
LogD (pH = 7.4)
1.1773199
Log P
4.069936
Molar Refractivity
72.1586
Polarizability
27.60998
Polar Surface Area
59.42
Rotatable Bonds
4
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