Molecule

ID:48618

General Information
Structure
Molecular Formula
C₁₁H₁₅BrN₂
Molecular Mass
255.1542
Exact Mass
254.04186049
Charge
0
InChI
InChI=1S/C11H15BrN2/c1-9-7-10(12)8-13-11(9)14-5-3-2-4-6-14/h7-8H,2-6H2,1H3
InChIKey
ZQQOJBDUIALMAG-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc(c(c1)C)N1CCCCC1
Isomeric Smiles
c1(ncc(cc1C)Br)N1CCCCC1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.4453151
LogD (pH = 7.4)
3.5884192
Log P
3.590615
Molar Refractivity
63.4492
Polarizability
23.568878
Polar Surface Area
16.13
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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