Molecule

ID:48632

General Information
Structure
Molecular Formula
C₁₂H₁₉BrN₂
Molecular Mass
271.19666
Exact Mass
270.07316062
Charge
0
InChI
InChI=1S/C12H19BrN2/c1-4-6-15(7-5-2)12-10(3)8-11(13)9-14-12/h8-9H,4-7H2,1-3H3
InChIKey
QUBQCFJIRIPCQS-UHFFFAOYSA-N
Canonic Smiles
CCCN(c1ncc(cc1C)Br)CCC
Isomeric Smiles
c1(ncc(cc1C)Br)N(CCC)CCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.3535542
LogD (pH = 7.4)
4.4967127
Log P
4.4989095
Molar Refractivity
69.8524
Polarizability
26.104034
Polar Surface Area
16.13
Rotatable Bonds
5
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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