Molecule

ID:54531

General Information
Structure
MolImage
Molecular Formula
C₇H₈BrNO₃
Molecular Mass
234.04732
Exact Mass
232.96875512
Charge
0
InChI
InChI=1S/C7H8BrNO3/c8-5-3-6(11)7(9-4-5)12-2-1-10/h3-4,10-11H,1-2H2
InChIKey
QHIMHBCUJNRUDJ-UHFFFAOYSA-N
Canonic Smiles
OCCOc1ncc(cc1O)Br
Isomeric Smiles
c1(cnc(c(c1)O)OCCO)Br
Calculated Properties
JChem
Acid pKa
8.518737
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.96700406
LogD (pH = 7.4)
0.9363218
Log P
0.96744496
Molar Refractivity
46.5738
Polarizability
18.08208
Polar Surface Area
62.58
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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