Molecule

ID:43316

General Information
Structure
Molecular Formula
C₁₄H₁₄BrNO₅
Molecular Mass
356.16866
Exact Mass
355.00553455
Charge
0
InChI
InChI=1S/C14H14BrNO5/c1-14(2,3)21-13(19)16-10-8-6-7(15)4-5-9(8)20-11(10)12(17)18/h4-6H,1-3H3,(H,16,19)(H,17,18)
InChIKey
JHXLHVUPGWZODE-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1c(oc2c1cc(Br)cc2)C(=O)O)OC(C)(C)C
Isomeric Smiles
c1(c(c2c(o1)ccc(c2)Br)NC(=O)OC(C)(C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.009258
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.93553555
LogD (pH = 7.4)
-0.08382982
Log P
3.389667
Molar Refractivity
79.9478
Polarizability
31.062
Polar Surface Area
88.77
Rotatable Bonds
4
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