Molecule

ID:48664

General Information
Structure
Molecular Formula
C₁₃H₁₃BrN₂
Molecular Mass
277.15972
Exact Mass
276.02621043
Charge
0
InChI
InChI=1S/C13H13BrN2/c1-16(10-11-5-3-2-4-6-11)13-8-7-12(14)9-15-13/h2-9H,10H2,1H3
InChIKey
WVDSURJOVZYTTF-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(nc1)N(Cc1ccccc1)C
Isomeric Smiles
n1c(N(Cc2ccccc2)C)ccc(c1)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.8966055
LogD (pH = 7.4)
3.9505641
Log P
3.9513006
Molar Refractivity
70.8786
Polarizability
26.543371
Polar Surface Area
16.13
Rotatable Bonds
3
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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