Molecule

ID:43114

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀BrNO₃
Molecular Mass
272.0953
Exact Mass
270.98440519
Charge
0
InChI
InChI=1S/C10H10BrNO3/c11-7-3-8(10(13)14)9(12-4-7)15-5-6-1-2-6/h3-4,6H,1-2,5H2,(H,13,14)
InChIKey
KVQVQIRJMFHYOP-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc(c(c1)C(=O)O)OCC1CC1
Isomeric Smiles
c1(c(ncc(c1)Br)OCC1CC1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.412989
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.2796272
LogD (pH = 7.4)
-0.4787096
Log P
2.3992724
Molar Refractivity
57.4988
Polarizability
22.085827
Polar Surface Area
59.42
Rotatable Bonds
4
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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