Molecule

ID:47902

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇BrN₂
Molecular Mass
269.18078
Exact Mass
268.05751055
Charge
0
InChI
InChI=1S/C12H17BrN2/c1-9-4-2-3-7-15(9)12-6-5-10(13)8-11(12)14/h5-6,8-9H,2-4,7,14H2,1H3
InChIKey
OWFGFMQECASRHO-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)N)N1CCCCC1C
Isomeric Smiles
N1(c2c(cc(cc2)Br)N)C(C)CCCC1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.223533
LogD (pH = 7.4)
3.2871826
Log P
3.2880576
Molar Refractivity
69.3706
Polarizability
25.648573
Polar Surface Area
29.26
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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