Molecule

ID:43368

General Information
Structure
MolImage
Molecular Formula
C₉H₉BrN₂O
Molecular Mass
241.08456
Exact Mass
239.98982492
Charge
0
InChI
InChI=1S/C9H9BrN2O/c10-7-1-3-8(4-2-7)12-6-5-11-9(12)13/h1-4H,5-6H2,(H,11,13)
InChIKey
IQYIOVFMXOWYEQ-UHFFFAOYSA-N
Canonic Smiles
O=C1NCCN1c1ccc(cc1)Br
Isomeric Smiles
C1(=O)N(c2ccc(cc2)Br)CCN1
Calculated Properties
JChem
Acid pKa
15.585322
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.5623804
LogD (pH = 7.4)
1.5623804
Log P
1.5623804
Molar Refractivity
53.2641
Polarizability
20.320072
Polar Surface Area
32.34
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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