Molecule

ID:87679

General Information
Structure
Molecular Formula
C₁₀H₁₂BrNO₂
Molecular Mass
258.11178
Exact Mass
257.00514063
Charge
0
InChI
InChI=1S/C10H12BrNO2/c1-10(2,3)14-9(13)8-5-4-7(11)6-12-8/h4-6H,1-3H3
InChIKey
GBAJDPJECJPPSP-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(nc1)C(=O)OC(C)(C)C
Isomeric Smiles
n1c(ccc(c1)Br)C(=O)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.7676096
LogD (pH = 7.4)
2.767613
Log P
2.767613
Molar Refractivity
56.9828
Polarizability
22.247227
Polar Surface Area
39.19
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