Molecule

ID:48620

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃BrN₂O
Molecular Mass
257.12702
Exact Mass
256.02112505
Charge
0
InChI
InChI=1S/C10H13BrN2O/c1-7-4-8(11)5-12-10(7)13-3-2-9(14)6-13/h4-5,9,14H,2-3,6H2,1H3
InChIKey
QLICWZCIKZWFSW-UHFFFAOYSA-N
Canonic Smiles
OC1CCN(C1)c1ncc(cc1C)Br
Isomeric Smiles
N1(c2ncc(cc2C)Br)CC(CC1)O
Calculated Properties
JChem
Acid pKa
14.829895
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8603988
LogD (pH = 7.4)
1.9962839
Log P
1.9983486
Molar Refractivity
60.1661
Polarizability
22.438166
Polar Surface Area
36.36
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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