Molecule

ID:48293

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅BrN₂O
Molecular Mass
259.1429
Exact Mass
258.03677511
Charge
0
InChI
InChI=1S/C10H15BrN2O/c1-3-13(4-5-14)10-6-8(2)9(11)7-12-10/h6-7,14H,3-5H2,1-2H3
InChIKey
SQRXCMNPWNCNLC-UHFFFAOYSA-N
Canonic Smiles
OCCN(c1ncc(c(c1)C)Br)CC
Isomeric Smiles
c1(ncc(c(c1)C)Br)N(CCO)CC
Calculated Properties
JChem
Acid pKa
15.576608
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.085473
LogD (pH = 7.4)
2.4007792
Log P
2.4069548
Molar Refractivity
62.3481
Polarizability
23.137512
Polar Surface Area
36.36
Rotatable Bonds
4
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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