Molecule

ID:47898

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃BrN₂O
Molecular Mass
257.12702
Exact Mass
256.02112505
Charge
0
InChI
InChI=1S/C10H13BrN2O/c11-7-1-2-10(9(12)5-7)13-4-3-8(14)6-13/h1-2,5,8,14H,3-4,6,12H2
InChIKey
AOASPXHMZSKDCI-UHFFFAOYSA-N
Canonic Smiles
OC1CCN(C1)c1ccc(cc1N)Br
Isomeric Smiles
N1(c2c(cc(cc2)Br)N)CC(CC1)O
Calculated Properties
JChem
Acid pKa
14.832549
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.2765551
LogD (pH = 7.4)
1.2791826
Log P
1.2792162
Molar Refractivity
61.6687
Polarizability
22.685493
Polar Surface Area
49.49
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