Molecule

ID:24907

General Information
Structure
Molecular Formula
C₇H₉BrN₂O₂
Molecular Mass
233.06256
Exact Mass
231.98473954
Charge
0
InChI
InChI=1S/C7H9BrN2O2/c1-5-6(8)4-9-10(5)3-2-7(11)12/h4H,2-3H2,1H3,(H,11,12)
InChIKey
RJAQBTLQNAPMSK-UHFFFAOYSA-N
Canonic Smiles
Cc1c(Br)cnn1CCC(=O)O
Isomeric Smiles
n1(ncc(c1C)Br)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.082817
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.3449218
LogD (pH = 7.4)
-2.385678
Log P
0.8400073
Molar Refractivity
58.5179
Polarizability
18.012215
Polar Surface Area
55.12
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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