Molecule

ID:28252

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀BrNO₂
Molecular Mass
244.0852
Exact Mass
242.98949057
Charge
0
InChI
InChI=1S/C9H10BrNO2/c1-6(9(11)12)13-8-4-2-3-7(10)5-8/h2-6H,1H3,(H2,11,12)
InChIKey
VKSQANBMBJUCNQ-UHFFFAOYSA-N
Canonic Smiles
NC(=O)C(Oc1cccc(c1)Br)C
Isomeric Smiles
C(=O)(C(Oc1cc(Br)ccc1)C)N
Calculated Properties
JChem
Acid pKa
14.44997
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8241321
LogD (pH = 7.4)
1.8241322
Log P
1.8241321
Molar Refractivity
52.5447
Polarizability
20.611845
Polar Surface Area
52.32
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