Molecule

ID:1624

General Information
Structure
MolImage
Molecular Formula
C₆H₅BrN₂O
Molecular Mass
201.0207
Exact Mass
199.95852479
Charge
0
InChI
InChI=1S/C6H5BrN2O/c7-5-1-4(6(8)10)2-9-3-5/h1-3H,(H2,8,10)
InChIKey
YOQRXZIMSKLRCY-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1cc(Br)cnc1
Isomeric Smiles
NC(=O)c1cncc(Br)c1
Calculated Properties
JChem
Acid pKa
13.069143
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.3748523
LogD (pH = 7.4)
0.3749657
Log P
0.37496632
Molar Refractivity
40.6023
Polarizability
15.262874
Polar Surface Area
55.98
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.08
LOG S
-1.08
Solubility (Water)
1.67e+01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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