Molecule

ID:108102

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃BrN₂O
Molecular Mass
245.11632
Exact Mass
244.02112505
Charge
0
InChI
InChI=1S/C9H12N2O.BrH/c10-6-5-9(12)7-3-1-2-4-8(7)11;/h1-4H,5-6,10-11H2;1H
InChIKey
YUPVVZSYBUIDQR-UHFFFAOYSA-N
Canonic Smiles
NCCC(=O)c1ccccc1N.Br
Isomeric Smiles
Br.NCCC(=O)c1ccccc1N
Calculated Properties
JChem
Acid pKa
15.9435835
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.3248606
LogD (pH = 7.4)
-1.3956904
Log P
0.6648503
Molar Refractivity
49.2203
Polarizability
18.572065
Polar Surface Area
69.11
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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