Molecule

ID:21210

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₀BrNO₅
Molecular Mass
386.2377
Exact Mass
385.05248475
Charge
0
InChI
InChI=1S/C16H20BrNO5/c1-16(2,3)23-15(21)18-9-12(8-13(18)14(19)20)22-11-6-4-5-10(17)7-11/h4-7,12-13H,8-9H2,1-3H3,(H,19,20)/t12-,13-/m0/s1
InChIKey
YBRFSKPOKNRSHI-STQMWFEESA-N
Canonic Smiles
Brc1cccc(c1)O[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O
Isomeric Smiles
N1(C(=O)OC(C)(C)C)[C@H](C(=O)O)C[C@@H](C1)Oc1cc(Br)ccc1
Calculated Properties
JChem
Acid pKa
3.1355066
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.8036246
LogD (pH = 7.4)
-0.31485695
Log P
3.1412582
Molar Refractivity
86.26
Polarizability
34.061256
Polar Surface Area
76.07
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