Molecule

ID:40181

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀BrNO₂
Molecular Mass
244.0852
Exact Mass
242.98949057
Charge
0
InChI
InChI=1S/C9H10BrNO2/c1-5-3-6(10)4-7(8(5)11)9(12)13-2/h3-4H,11H2,1-2H3
InChIKey
NVJKMGDNYCDLGR-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(Br)cc(c1N)C
Isomeric Smiles
c1(c(c(cc(c1)Br)C)N)C(=O)OC
Calculated Properties
JChem
Acid pKa
19.16556
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.079924
LogD (pH = 7.4)
3.0799704
Log P
3.0799708
Molar Refractivity
55.4477
Polarizability
20.536081
Polar Surface Area
52.32
Rotatable Bonds
2
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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