Molecule

ID:27342

General Information
Structure
Molecular Formula
C₉H₁₀Br₂N₂O₂
Molecular Mass
337.9959
Exact Mass
335.91090157
Charge
0
InChI
InChI=1S/C9H10Br2N2O2/c1-5(9(14)13-12)15-8-3-2-6(10)4-7(8)11/h2-5H,12H2,1H3,(H,13,14)
InChIKey
QWESUIKEYKFAEH-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)C(Oc1ccc(cc1Br)Br)C
Isomeric Smiles
C(=O)(C(Oc1c(cc(cc1)Br)Br)C)NN
Calculated Properties
JChem
Acid pKa
10.721196
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.2950058
LogD (pH = 7.4)
2.2962043
Log P
2.2964091
Molar Refractivity
64.6516
Polarizability
25.116476
Polar Surface Area
64.35
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