Molecule
ID:75775
General Information
Molecular Formula
C₁₀H₁₂BrNO
Molecular Mass
242.11238
Exact Mass
241.01022601
Charge
0
InChI
InChI=1S/C10H12BrNO/c1-2-6-12-10(13)8-4-3-5-9(11)7-8/h3-5,7H,2,6H2,1H3,(H,12,13)
InChIKey
BNLCNTGICCHYNX-UHFFFAOYSA-N
Canonic Smiles
CCCNC(=O)c1cccc(c1)Br
Isomeric Smiles
O=C(c1cc(ccc1)Br)NCCC
Calculated Properties
JChem
Acid pKa
14.665625
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.6956449
LogD (pH = 7.4)
2.695645
Log P
2.695645
Molar Refractivity
56.9285
Polarizability
21.476423
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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