Molecule

ID:48649

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁BrN₂O
Molecular Mass
243.10044
Exact Mass
242.00547498
Charge
0
InChI
InChI=1S/C9H11BrN2O/c10-7-1-2-9(11-5-7)12-4-3-8(13)6-12/h1-2,5,8,13H,3-4,6H2
InChIKey
SXRFQXQWZRXLBR-UHFFFAOYSA-N
Canonic Smiles
OC1CCN(C1)c1ccc(cn1)Br
Isomeric Smiles
N1(c2ncc(cc2)Br)CC(CC1)O
Calculated Properties
JChem
Acid pKa
14.829908
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4318016
LogD (pH = 7.4)
1.4842134
Log P
1.4849273
Molar Refractivity
55.1249
Polarizability
20.696434
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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