Molecule

ID:48638

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₅BrN₂
Molecular Mass
303.197
Exact Mass
302.04186049
Charge
0
InChI
InChI=1S/C15H15BrN2/c1-11-8-14(16)9-17-15(11)18-7-6-12-4-2-3-5-13(12)10-18/h2-5,8-9H,6-7,10H2,1H3
InChIKey
LJORNIGZTHSVTB-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc(c(c1)C)N1CCc2c(C1)cccc2
Isomeric Smiles
N1(c2ncc(cc2C)Br)Cc2c(CC1)cccc2
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.3730617
LogD (pH = 7.4)
4.502658
Log P
4.5046105
Molar Refractivity
79.2294
Polarizability
29.341425
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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