Molecule

ID:48288

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃BrN₂O
Molecular Mass
245.11632
Exact Mass
244.02112505
Charge
0
InChI
InChI=1S/C9H13BrN2O/c1-7-5-9(11-6-8(7)10)12(2)3-4-13/h5-6,13H,3-4H2,1-2H3
InChIKey
ALKKMCXRUDTQLC-UHFFFAOYSA-N
Canonic Smiles
CN(c1cc(C)c(cn1)Br)CCO
Isomeric Smiles
c1(ncc(c(c1)C)Br)N(CCO)C
Calculated Properties
JChem
Acid pKa
15.577179
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7125577
LogD (pH = 7.4)
2.0435107
Log P
2.0501468
Molar Refractivity
57.5995
Polarizability
21.323124
Polar Surface Area
36.36
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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