Molecule

ID:42161

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)9-5-4-6-10(15)7-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)
InChIKey
UDUKZORPLJUWTF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC(c1cccc(c1)Cl)NC(=O)OC(C)(C)C
Isomeric Smiles
C(=O)(NC(CC(=O)O)c1cc(Cl)ccc1)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
4.2575297
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.7055217
LogD (pH = 7.4)
-0.023581255
Log P
2.9699194
Molar Refractivity
74.6634
Polarizability
29.41212
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