Molecule

ID:31999

General Information
Structure
MolImage
Molecular Formula
C₆H₉BrN₂
Molecular Mass
189.05306
Exact Mass
187.9949103
Charge
0
InChI
InChI=1S/C6H9BrN2/c1-2-3-9-5-6(7)4-8-9/h4-5H,2-3H2,1H3
InChIKey
AHMASWNKUPTGAT-UHFFFAOYSA-N
Canonic Smiles
CCCn1cc(cn1)Br
Isomeric Smiles
n1n(cc(c1)Br)CCC
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.0491652
LogD (pH = 7.4)
2.0491886
Log P
2.0491889
Molar Refractivity
51.8568
Polarizability
15.45864
Polar Surface Area
17.82
Rotatable Bonds
2
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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