Molecule

ID:1764

General Information
Structure
MolImage
Molecular Formula
C₇H₄BrN₃O₂
Molecular Mass
242.02956
Exact Mass
240.94868838
Charge
0
InChI
InChI=1S/C7H4BrN3O2/c8-7-4-2-1-3-5(11(12)13)6(4)9-10-7/h1-3H,(H,9,10)
InChIKey
NFSTZPMYAZRZPC-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cccc2c1n[nH]c2Br
Isomeric Smiles
[O-][N+](=O)c1cccc2c(Br)[nH]nc12
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2105355
LogD (pH = 7.4)
2.20811
Log P
2.2105665
Molar Refractivity
51.8628
Polarizability
19.494287
Polar Surface Area
74.5
Rotatable Bonds
1
Lipinski's Rule of Five
true
Acid pKa
9.6354475
ALOGPS 2.1
Log P
2.39
LOG S
-2.51
Solubility (Water)
7.57e-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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