Molecule

ID:50534

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃BrN₂O
Molecular Mass
257.12702
Exact Mass
256.02112505
Charge
0
InChI
InChI=1S/C10H13BrN2O/c1-10(2,3)9(14)13-7-5-4-6-12-8(7)11/h4-6H,1-3H3,(H,13,14)
InChIKey
OJKTYVHGJIIHLX-UHFFFAOYSA-N
Canonic Smiles
O=C(C(C)(C)C)Nc1cccnc1Br
Isomeric Smiles
c1cnc(c(c1)NC(=O)C(C)(C)C)Br
Calculated Properties
JChem
Acid pKa
11.722178
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.7670863
LogD (pH = 7.4)
2.767075
Log P
2.7670949
Molar Refractivity
60.9315
Polarizability
22.715206
Polar Surface Area
41.99
Rotatable Bonds
2
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
References
Bioactivity
Navigation