Molecule

ID:73757

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁BrN₂O₄
Molecular Mass
327.13074
Exact Mass
325.99021884
Charge
0
InChI
InChI=1S/C12H11BrN2O4/c13-5-1-2-6-14-11(16)9-4-3-8(15(18)19)7-10(9)12(14)17/h3-4,7H,1-2,5-6H2
InChIKey
MQBKILMXULFSRI-UHFFFAOYSA-N
Canonic Smiles
BrCCCCN1C(=O)c2c(C1=O)cc(cc2)[N+](=O)[O-]
Isomeric Smiles
N1(CCCCBr)C(=O)c2c(ccc(c2)[N+](=O)[O-])C1=O
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.284391
LogD (pH = 7.4)
2.284391
Log P
2.284391
Molar Refractivity
73.373
Polarizability
26.363407
Polar Surface Area
83.2
Rotatable Bonds
5
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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