Molecule

ID:32361

General Information
Structure
MolImage
Molecular Formula
C₈H₁₇BrN₂O
Molecular Mass
237.13738
Exact Mass
236.05242517
Charge
0
InChI
InChI=1S/C8H17BrN2O/c1-3-11(4-2)6-5-10-8(12)7-9/h3-7H2,1-2H3,(H,10,12)
InChIKey
PAVDIYPEYITMGN-UHFFFAOYSA-N
Canonic Smiles
CCN(CCNC(=O)CBr)CC
Isomeric Smiles
C(=O)(NCCN(CC)CC)CBr
Calculated Properties
JChem
Acid pKa
13.57925
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.5731313
LogD (pH = 7.4)
-1.0000186
Log P
0.64848727
Molar Refractivity
54.6156
Polarizability
20.94644
Polar Surface Area
32.34
Rotatable Bonds
6
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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