Molecule

ID:27541

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₄ClNO₃
Molecular Mass
303.74026
Exact Mass
303.06622099
Charge
0
InChI
InChI=1S/C16H14ClNO3/c1-11(19)12-2-6-14(7-3-12)18-16(20)10-21-15-8-4-13(17)5-9-15/h2-9H,10H2,1H3,(H,18,20)
InChIKey
BHNODSWBAPOYPB-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(cc1)C(=O)C)COc1ccc(cc1)Cl
Isomeric Smiles
C(=O)(Nc1ccc(C(=O)C)cc1)COc1ccc(Cl)cc1
Calculated Properties
JChem
Acid pKa
12.348239
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.8895519
LogD (pH = 7.4)
2.889547
Log P
2.8895519
Molar Refractivity
82.0907
Polarizability
31.085726
Polar Surface Area
55.4
Rotatable Bonds
5
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