Molecule

ID:52791

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁BrN₂
Molecular Mass
251.12244
Exact Mass
250.01056036
Charge
0
InChI
InChI=1S/C11H11BrN2/c1-13-7-8-5-6-14-11-9(8)3-2-4-10(11)12/h2-6,13H,7H2,1H3
InChIKey
RRNDUQFEKZZHHV-UHFFFAOYSA-N
Canonic Smiles
CNCc1ccnc2c1cccc2Br
Isomeric Smiles
c1cc(c2c(c1)c(ccn2)CNC)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.7453882
LogD (pH = 7.4)
0.13829647
Log P
2.4580019
Molar Refractivity
60.8501
Polarizability
24.813236
Polar Surface Area
24.92
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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