Molecule

ID:40713

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀BrNO
Molecular Mass
240.0965
Exact Mass
238.99457595
Charge
0
InChI
InChI=1S/C10H10BrNO/c11-8-1-2-10-9(5-8)7(3-4-13)6-12-10/h1-2,5-6,12-13H,3-4H2
InChIKey
ZENXDUDCTZLSRP-UHFFFAOYSA-N
Canonic Smiles
OCCc1c[nH]c2c1cc(Br)cc2
Isomeric Smiles
[nH]1cc(c2c1ccc(c2)Br)CCO
Calculated Properties
JChem
Acid pKa
15.7877445
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
2.362072
LogD (pH = 7.4)
2.3620718
Log P
2.362072
Molar Refractivity
56.3382
Polarizability
22.453001
Polar Surface Area
36.02
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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