Molecule

ID:30552

General Information
Structure
Molecular Formula
C₈H₁₃BrN₂O
Molecular Mass
233.10562
Exact Mass
232.02112505
Charge
0
InChI
InChI=1S/C8H12N2O.BrH/c1-10(6-7-11)8-4-2-3-5-9-8;/h2-5,11H,6-7H2,1H3;1H
InChIKey
IRKVLZIPUXRQAN-UHFFFAOYSA-N
Canonic Smiles
OCCN(c1ccccn1)C.Br
Isomeric Smiles
c1(ncccc1)N(CCO)C.Br
Calculated Properties
JChem
Acid pKa
15.577179
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.124769434
LogD (pH = 7.4)
0.722414
Log P
0.76797277
Molar Refractivity
44.9355
Polarizability
16.711113
Polar Surface Area
36.36
Rotatable Bonds
3
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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