Molecule

ID:28345

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃BrN₂O
Molecular Mass
233.10562
Exact Mass
232.02112505
Charge
0
InChI
InChI=1S/C8H13BrN2O/c1-6-8(9)7(2)11(10-6)4-3-5-12/h12H,3-5H2,1-2H3
InChIKey
RJDALWIAGKTUGG-UHFFFAOYSA-N
Canonic Smiles
OCCCn1nc(c(c1C)Br)C
Isomeric Smiles
n1n(c(c(c1C)Br)C)CCCO
Calculated Properties
JChem
Acid pKa
15.920091
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.8698581
LogD (pH = 7.4)
0.8706378
Log P
0.8706477
Molar Refractivity
63.4831
Polarizability
19.635195
Polar Surface Area
38.05
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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