Molecule

ID:101790

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄BrNO₄
Molecular Mass
340.16926
Exact Mass
339.01061993
Charge
0
InChI
InChI=1S/C14H14BrNO4/c1-14(2,3)20-13(19)16-7-10(12(17)18)9-5-4-8(15)6-11(9)16/h4-7H,1-3H3,(H,17,18)
InChIKey
LBTWXBOOVSBPPC-UHFFFAOYSA-N
Canonic Smiles
O=C(n1cc(c2c1cc(Br)cc2)C(=O)O)OC(C)(C)C
Isomeric Smiles
n1(c2c(c(c1)C(=O)O)ccc(c2)Br)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
3.4849312
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4852464
LogD (pH = 7.4)
0.111572176
Log P
3.4914033
Molar Refractivity
76.723
Polarizability
30.644299
Polar Surface Area
68.53
Rotatable Bonds
3
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