Molecule

ID:132449

General Information
Structure
MolImage
Molecular Formula
C₆H₁₅BrN₂O₂
Molecular Mass
227.0995
Exact Mass
226.03168973
Charge
0
InChI
InChI=1S/C6H14N2O2.BrH/c7-4-2-1-3-5(8)6(9)10;/h5H,1-4,7-8H2,(H,9,10);1H
InChIKey
MEXAGTSTSPYCEP-UHFFFAOYSA-N
Canonic Smiles
NCCCCC(C(=O)O)N.Br
Isomeric Smiles
C(CCN)CC(C(=O)O)N.Br
Calculated Properties
JChem
Acid pKa
2.7382863
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-5.9555907
LogD (pH = 7.4)
-4.978252
Log P
-3.2145348
Molar Refractivity
37.8095
Polarizability
15.365045
Polar Surface Area
89.34
Rotatable Bonds
5
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
No Data Available
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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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