Molecule

ID:72390

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁BrN₂O₃
Molecular Mass
287.10994
Exact Mass
285.99530422
Charge
0
InChI
InChI=1S/C10H11BrN2O3/c1-2-9(11)10(14)12-7-3-5-8(6-4-7)13(15)16/h3-6,9H,2H2,1H3,(H,12,14)
InChIKey
ZEDNZSRZTUPWGL-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)Nc1ccc(cc1)[N+](=O)[O-])Br
Isomeric Smiles
[N+](=O)(c1ccc(NC(=O)C(Br)CC)cc1)[O-]
Calculated Properties
JChem
Acid pKa
12.838496
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.965066
LogD (pH = 7.4)
2.9650645
Log P
2.9650662
Molar Refractivity
65.0003
Polarizability
23.646454
Polar Surface Area
74.92
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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