Molecule

ID:48660

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃BrN₂O
Molecular Mass
257.12702
Exact Mass
256.02112505
Charge
0
InChI
InChI=1S/C10H13BrN2O/c11-8-1-2-10(12-7-8)13-5-3-9(14)4-6-13/h1-2,7,9,14H,3-6H2
InChIKey
LSGWHPYPLCIXCK-UHFFFAOYSA-N
Canonic Smiles
OC1CCN(CC1)c1ccc(cn1)Br
Isomeric Smiles
N1(c2ncc(cc2)Br)CCC(CC1)O
Calculated Properties
JChem
Acid pKa
15.177715
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.48881
LogD (pH = 7.4)
1.5441307
Log P
1.544887
Molar Refractivity
59.9903
Polarizability
22.508198
Polar Surface Area
36.36
Rotatable Bonds
1
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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