Molecule
ID:44007
General Information
Molecular Formula
C₁₁H₁₂BrNO
Molecular Mass
254.12308
Exact Mass
253.01022601
Charge
0
InChI
InChI=1S/C11H12BrNO/c1-2-3-4-11-13-9-7-8(12)5-6-10(9)14-11/h5-7H,2-4H2,1H3
InChIKey
VSYPJVIPHXEQPY-UHFFFAOYSA-N
Canonic Smiles
CCCCc1nc2c(o1)ccc(c2)Br
Isomeric Smiles
n1c2c(oc1CCCC)ccc(c2)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.8013499
LogD (pH = 7.4)
3.8013558
Log P
3.8013558
Molar Refractivity
58.6155
Polarizability
23.823772
Polar Surface Area
26.03
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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