Molecule

ID:121290

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅BrN₂O₂
Molecular Mass
275.1423
Exact Mass
274.03168973
Charge
0
InChI
InChI=1S/C10H15BrN2O2/c1-4-15-10(14)9-8(11)7(12-13-9)5-6(2)3/h6H,4-5H2,1-3H3,(H,12,13)
InChIKey
WUALFLXVHDUJFW-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1[nH]nc(c1Br)CC(C)C
Isomeric Smiles
c1(c(c(n[nH]1)CC(C)C)Br)C(=O)OCC
Calculated Properties
JChem
Acid pKa
7.9857388
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.8885674
LogD (pH = 7.4)
2.7924857
Log P
2.8899622
Molar Refractivity
62.3876
Polarizability
23.62036
Polar Surface Area
54.98
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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