Molecule

ID:5937

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇BrN₂O₂
Molecular Mass
267.07878
Exact Mass
265.96908947
Charge
0
InChI
InChI=1S/C10H7BrN2O2/c11-7-3-1-2-6(4-7)9(14)8-5-13-10(12)15-8/h1-5H,(H2,12,13)
InChIKey
YDCMMVTWXORJGO-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc(c1)C(=O)c1cnc(o1)N
Isomeric Smiles
Brc1cc(ccc1)C(=O)c1oc(N)nc1
Calculated Properties
JChem
Acid pKa
13.582294
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9185419
LogD (pH = 7.4)
1.9185674
Log P
1.918568
Molar Refractivity
59.0169
Polarizability
22.02419
Polar Surface Area
69.12
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.05
LOG S
-2.95
Solubility (Water)
3.03e-01 g/l
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
References
Bioactivity
Navigation