Molecule

ID:39364

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈ClNO₄
Molecular Mass
299.75002
Exact Mass
299.09243574
Charge
0
InChI
InChI=1S/C14H18ClNO4/c1-14(2,3)20-13(19)16-11(8-12(17)18)9-4-6-10(15)7-5-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)
InChIKey
ZPXVKCUGZBGIBW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC(c1ccc(cc1)Cl)NC(=O)OC(C)(C)C
Isomeric Smiles
c1(ccc(cc1)C(CC(=O)O)NC(=O)OC(C)(C)C)Cl
Calculated Properties
JChem
Acid pKa
4.257534
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.7055259
LogD (pH = 7.4)
-0.023578051
Log P
2.9699194
Molar Refractivity
74.6634
Polarizability
29.411491
Polar Surface Area
75.63
Rotatable Bonds
6
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