Molecule
ID:73630
General Information
Molecular Formula
C₁₀H₁₀BrNO
Molecular Mass
240.0965
Exact Mass
238.99457595
Charge
0
InChI
InChI=1S/C10H10BrNO/c1-2-7-8-5-6(11)3-4-9(8)12-10(7)13/h3-5,7H,2H2,1H3,(H,12,13)
InChIKey
VCFJZJWPWMXDAH-UHFFFAOYSA-N
Canonic Smiles
CCC1C(=O)Nc2c1cc(Br)cc2
Isomeric Smiles
N1C(=O)C(c2cc(ccc12)Br)CC
Calculated Properties
JChem
Acid pKa
13.233558
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.8283577
LogD (pH = 7.4)
2.8283572
Log P
2.8283577
Molar Refractivity
56.3832
Polarizability
20.961586
Polar Surface Area
29.1
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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