Molecule

ID:72382

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃BrN₂O₃
Molecular Mass
301.13652
Exact Mass
300.01095429
Charge
0
InChI
InChI=1S/C11H13BrN2O3/c1-3-8(12)11(15)13-9-5-4-7(2)6-10(9)14(16)17/h4-6,8H,3H2,1-2H3,(H,13,15)
InChIKey
VROIWCVOJBKUTA-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)Nc1ccc(cc1[N+](=O)[O-])C)Br
Isomeric Smiles
[N+](=O)(c1c(NC(=O)C(Br)CC)ccc(c1)C)[O-]
Calculated Properties
JChem
Acid pKa
11.37575
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.478487
LogD (pH = 7.4)
3.4784439
Log P
3.4784875
Molar Refractivity
70.0415
Polarizability
25.383408
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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