Molecule

ID:44711

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃BrN₂O₂
Molecular Mass
285.13712
Exact Mass
284.01603967
Charge
0
InChI
InChI=1S/C11H13BrN2O2/c12-8-6-9(11(15)16)10(13-7-8)14-4-2-1-3-5-14/h6-7H,1-5H2,(H,15,16)
InChIKey
FLTMCVUUIBGFEV-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc(c(c1)C(=O)O)N1CCCCC1
Isomeric Smiles
c1(c(ncc(c1)Br)N1CCCCC1)C(=O)O
Calculated Properties
JChem
Acid pKa
2.3426166
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.3538007
LogD (pH = 7.4)
-0.296633
Log P
2.0242252
Molar Refractivity
65.6642
Polarizability
24.299555
Polar Surface Area
53.43
Rotatable Bonds
2
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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