Molecule

ID:47893

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃BrN₂
Molecular Mass
241.12762
Exact Mass
240.02621043
Charge
0
InChI
InChI=1S/C10H13BrN2/c11-8-3-4-10(9(12)7-8)13-5-1-2-6-13/h3-4,7H,1-2,5-6,12H2
InChIKey
UQOMCTRPJFFHBA-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)N)N1CCCC1
Isomeric Smiles
c1(N2CCCC2)c(cc(cc1)Br)N
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.4002092
LogD (pH = 7.4)
2.426567
Log P
2.4269137
Molar Refractivity
60.3508
Polarizability
21.998758
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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