Molecule

ID:48648

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁BrN₂O
Molecular Mass
243.10044
Exact Mass
242.00547498
Charge
0
InChI
InChI=1S/C9H11BrN2O/c10-8-1-2-9(11-7-8)12-3-5-13-6-4-12/h1-2,7H,3-6H2
InChIKey
NKJIYYDCYKUWNB-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(nc1)N1CCOCC1
Isomeric Smiles
c1(N2CCOCC2)ncc(cc1)Br
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.9573878
LogD (pH = 7.4)
2.0076442
Log P
2.008327
Molar Refractivity
55.3405
Polarizability
20.762327
Polar Surface Area
25.36
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