Molecule

ID:48663

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇BrN₂
Molecular Mass
269.18078
Exact Mass
268.05751055
Charge
0
InChI
InChI=1S/C12H17BrN2/c1-2-11-5-3-4-8-15(11)12-7-6-10(13)9-14-12/h6-7,9,11H,2-5,8H2,1H3
InChIKey
ZKNGVUDBVZPNSA-UHFFFAOYSA-N
Canonic Smiles
CCC1CCCCN1c1ccc(cn1)Br
Isomeric Smiles
N1(c2ncc(cc2)Br)C(CC)CCCC1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.9640071
LogD (pH = 7.4)
4.015589
Log P
4.016291
Molar Refractivity
67.3508
Polarizability
25.465485
Polar Surface Area
16.13
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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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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