Molecule
ID:71505
General Information
Molecular Formula
C₁₆H₁₃Br₂NO₄
Molecular Mass
443.08672
Exact Mass
440.9211319
Charge
0
InChI
InChI=1S/C16H13Br2NO4/c17-12-8-5-9(13(12)18)11-10(8)14(20)19(15(11)21)7-3-1-2-6(4-7)16(22)23/h1-4,8-13H,5H2,(H,22,23)
InChIKey
AQAXYDDYNVXYEF-UHFFFAOYSA-N
Canonic Smiles
BrC1C(Br)C2CC1C1C2C(=O)N(C1=O)c1cccc(c1)C(=O)O
Isomeric Smiles
c1cc(C(=O)O)cc(c1)N1C(=O)C2C(C1=O)C1C(C(C2C1)Br)Br
Calculated Properties
JChem
Acid pKa
3.893032
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.8849168
LogD (pH = 7.4)
-0.7198463
Log P
2.497333
Molar Refractivity
88.4007
Polarizability
34.15037
Polar Surface Area
74.68
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
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
Loading...
Bioactivity
Loading...