Molecule
ID:56218
General Information
Molecular Formula
C₁₆H₁₃Cl₂NO₄
Molecular Mass
354.18472
Exact Mass
353.02216326
Charge
0
InChI
InChI=1S/C16H13Cl2NO4/c17-12-8-5-9(13(12)18)11-10(8)14(20)19(15(11)21)7-3-1-6(2-4-7)16(22)23/h1-4,8-13H,5H2,(H,22,23)
InChIKey
OOBGVVFRNDCBEK-UHFFFAOYSA-N
Canonic Smiles
ClC1C2CC(C1Cl)C1C2C(=O)N(C1=O)c1ccc(cc1)C(=O)O
Isomeric Smiles
C12C3C(C(C(C1C(=O)N(C2=O)c1ccc(cc1)C(=O)O)C3)Cl)Cl
Calculated Properties
JChem
Acid pKa
4.0316863
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.6472524
LogD (pH = 7.4)
-1.0142748
Log P
2.1263425
Molar Refractivity
82.4337
Polarizability
32.14778
Polar Surface Area
74.68
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...