Molecule
ID:75830
General Information
Molecular Formula
C₁₁H₁₄BrNO
Molecular Mass
256.13896
Exact Mass
255.02587607
Charge
0
InChI
InChI=1S/C11H14BrNO/c1-2-3-7-13-11(14)9-5-4-6-10(12)8-9/h4-6,8H,2-3,7H2,1H3,(H,13,14)
InChIKey
FKQYEUJITUURPH-UHFFFAOYSA-N
Canonic Smiles
CCCCNC(=O)c1cccc(c1)Br
Isomeric Smiles
O=C(c1cc(ccc1)Br)NCCCC
Calculated Properties
JChem
Acid pKa
14.665486
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.1402135
LogD (pH = 7.4)
3.1402137
Log P
3.1402137
Molar Refractivity
61.5295
Polarizability
23.29559
Polar Surface Area
29.1
Rotatable Bonds
4
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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