Molecule
ID:35743
General Information
Molecular Formula
C₁₀H₁₂BrNO
Molecular Mass
242.11238
Exact Mass
241.01022601
Charge
0
InChI
InChI=1S/C10H12BrNO/c1-8(11)10(13)12-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,13)
InChIKey
TVHQJFAUJYBAAE-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)NCc1ccccc1)Br
Isomeric Smiles
C(=O)(NCc1ccccc1)C(Br)C
Calculated Properties
JChem
Acid pKa
13.106071
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.209464
LogD (pH = 7.4)
2.2094634
Log P
2.209464
Molar Refractivity
56.2058
Polarizability
21.589806
Polar Surface Area
29.1
Rotatable Bonds
3
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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