Molecule

ID:47897

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃BrN₂O
Molecular Mass
257.12702
Exact Mass
256.02112505
Charge
0
InChI
InChI=1S/C10H13BrN2O/c11-8-1-2-10(9(12)7-8)13-3-5-14-6-4-13/h1-2,7H,3-6,12H2
InChIKey
JAINJKOIAULFCQ-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)N)N1CCOCC1
Isomeric Smiles
c1(N2CCOCC2)c(cc(cc1)Br)N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.800141
LogD (pH = 7.4)
1.8025846
Log P
1.8026159
Molar Refractivity
61.8843
Polarizability
22.752304
Polar Surface Area
38.49
Rotatable Bonds
1
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