Molecule
ID:21631
General Information
Molecular Formula
C₈H₉BrN₂O₂
Molecular Mass
245.07326
Exact Mass
243.98473954
Charge
0
InChI
InChI=1S/C8H9BrN2O2/c1-13-7-3-2-5(4-6(7)9)8(12)11-10/h2-4H,10H2,1H3,(H,11,12)
InChIKey
JMNOKSFPVQAECV-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1ccc(c(c1)Br)OC
Isomeric Smiles
C(=O)(c1cc(c(cc1)OC)Br)NN
Calculated Properties
JChem
Acid pKa
14.191781
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.1375797
LogD (pH = 7.4)
1.1384802
Log P
1.1384917
Molar Refractivity
53.7065
Polarizability
20.048141
Polar Surface Area
64.35
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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