Molecule

ID:48639

General Information
Structure
Molecular Formula
C₁₄H₁₃BrN₂
Molecular Mass
289.17042
Exact Mass
288.02621043
Charge
0
InChI
InChI=1S/C14H13BrN2/c1-10-8-12(15)9-16-14(10)17-7-6-11-4-2-3-5-13(11)17/h2-5,8-9H,6-7H2,1H3
InChIKey
ZKFMZXRSNKDUDU-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc(c(c1)C)N1CCc2c1cccc2
Isomeric Smiles
N1(c2ncc(cc2C)Br)c2c(CC1)cccc2
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.325771
LogD (pH = 7.4)
4.335569
Log P
4.3356953
Molar Refractivity
73.5711
Polarizability
27.510118
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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