Molecule

ID:35705

General Information
Structure
Molecular Formula
C₁₁H₁₂BrNO
Molecular Mass
254.12308
Exact Mass
253.01022601
Charge
0
InChI
InChI=1S/C11H12BrNO/c1-8(12)11(14)13-7-6-9-4-2-3-5-10(9)13/h2-5,8H,6-7H2,1H3
InChIKey
UOOPTJBTNXNTCP-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCc2c1cccc2)C(Br)C
Isomeric Smiles
N1(C(=O)C(Br)C)c2c(CC1)cccc2
Calculated Properties
JChem
Acid pKa
19.605656
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.4065142
LogD (pH = 7.4)
2.4065142
Log P
2.4065142
Molar Refractivity
59.5771
Polarizability
22.693806
Polar Surface Area
20.31
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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