Molecule

ID:38568

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆BrNO₄
Molecular Mass
330.17444
Exact Mass
329.02627
Charge
0
InChI
InChI=1S/C13H16BrNO4/c1-13(2,3)19-12(18)15-10(11(16)17)8-6-4-5-7-9(8)14/h4-7,10H,1-3H3,(H,15,18)(H,16,17)
InChIKey
XAAGWHKTRALRLO-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)NC(c1ccccc1Br)C(=O)O
Isomeric Smiles
c1ccc(c(c1)C(C(=O)O)NC(=O)OC(C)(C)C)Br
Calculated Properties
JChem
Acid pKa
2.9939601
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.58172596
LogD (pH = 7.4)
-0.4255023
Log P
3.049804
Molar Refractivity
72.8571
Polarizability
28.568855
Polar Surface Area
75.63
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