Molecule

ID:48631

General Information
Structure
Molecular Formula
C₁₁H₁₅BrN₂O
Molecular Mass
271.1536
Exact Mass
270.03677511
Charge
0
InChI
InChI=1S/C11H15BrN2O/c1-8-6-9(12)7-13-11(8)14-4-2-10(15)3-5-14/h6-7,10,15H,2-5H2,1H3
InChIKey
LOYQEWLZNBJQTG-UHFFFAOYSA-N
Canonic Smiles
OC1CCN(CC1)c1ncc(cc1C)Br
Isomeric Smiles
c1(ncc(cc1C)Br)N1CCC(CC1)O
Calculated Properties
JChem
Acid pKa
15.177715
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9135314
LogD (pH = 7.4)
2.056122
Log P
2.0583084
Molar Refractivity
65.0315
Polarizability
24.253395
Polar Surface Area
36.36
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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