Molecule

ID:75526

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅BrN₂O₃
Molecular Mass
327.1738
Exact Mass
326.02660435
Charge
0
InChI
InChI=1S/C13H15BrN2O3/c14-10-6-9(7-12(8-10)16(18)19)13(17)15-11-4-2-1-3-5-11/h6-8,11H,1-5H2,(H,15,17)
InChIKey
MHSNPMJGUJYBOT-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(cc(c1)[N+](=O)[O-])C(=O)NC1CCCCC1
Isomeric Smiles
[N+](=O)(c1cc(cc(c1)Br)C(=O)NC1CCCCC1)[O-]
Calculated Properties
JChem
Acid pKa
13.426836
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.5555694
LogD (pH = 7.4)
3.5555692
Log P
3.5555694
Molar Refractivity
74.9906
Polarizability
28.270466
Polar Surface Area
72.24
Rotatable Bonds
3
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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