Molecule

ID:89008

General Information
Structure
MolImage
Molecular Formula
C₉H₉BrN₂
Molecular Mass
225.08516
Exact Mass
223.9949103
Charge
0
InChI
InChI=1S/C9H9BrN2/c10-8-3-1-7(2-4-8)9-11-5-6-12-9/h1-4H,5-6H2,(H,11,12)
InChIKey
UMIZQBIGMUWVTO-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)C1=NCCN1
Isomeric Smiles
N1=C(c2ccc(cc2)Br)NCC1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.41038615
LogD (pH = 7.4)
0.10349943
Log P
1.9922274
Molar Refractivity
52.6407
Polarizability
19.751186
Polar Surface Area
24.39
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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