Molecule

ID:48651

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃BrN₂O
Molecular Mass
245.11632
Exact Mass
244.02112505
Charge
0
InChI
InChI=1S/C9H13BrN2O/c1-2-12(5-6-13)9-4-3-8(10)7-11-9/h3-4,7,13H,2,5-6H2,1H3
InChIKey
AKEIEGQLTCSZMP-UHFFFAOYSA-N
Canonic Smiles
OCCN(c1ccc(cn1)Br)CC
Isomeric Smiles
n1c(N(CCO)CC)ccc(c1)Br
Calculated Properties
JChem
Acid pKa
15.576608
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8396379
LogD (pH = 7.4)
1.8928084
Log P
1.8935333
Molar Refractivity
57.3069
Polarizability
21.39331
Polar Surface Area
36.36
Rotatable Bonds
4
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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