Molecule

ID:120366

General Information
Structure
MolImage
Molecular Formula
C₅H₉BrN₂O
Molecular Mass
193.04176
Exact Mass
191.98982492
Charge
0
InChI
InChI=1S/C5H9BrN2O/c1-5(2-3(5)6)4(9)8-7/h3H,2,7H2,1H3,(H,8,9)
InChIKey
DWPIXGGUBDLYIQ-UHFFFAOYSA-N
Canonic Smiles
CC1(CC1Br)C(=O)NN
Isomeric Smiles
C1(CC1Br)(C(=O)NN)C
Calculated Properties
JChem
Acid pKa
11.69351
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.31585193
LogD (pH = 7.4)
0.31827053
Log P
0.31832257
Molar Refractivity
38.4002
Polarizability
14.766484
Polar Surface Area
55.12
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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