Molecule

ID:39363

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈BrNO₄
Molecular Mass
344.20102
Exact Mass
343.04192006
Charge
0
InChI
InChI=1S/C14H18BrNO4/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
UTYRIGRZLZNTLR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC(c1cccc(c1)Br)NC(=O)OC(C)(C)C
Isomeric Smiles
c1(cccc(c1)C(CC(=O)O)NC(=O)OC(C)(C)C)Br
Calculated Properties
JChem
Acid pKa
3.6650069
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.3020186
LogD (pH = 7.4)
-0.18460727
Log P
3.1346273
Molar Refractivity
77.4814
Polarizability
30.380848
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