Molecule

ID:2535

General Information
Structure
MolImage
Molecular Formula
C₇H₇BrO
Molecular Mass
187.03388
Exact Mass
185.96802684
Charge
0
InChI
InChI=1S/C7H7BrO/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5H2
InChIKey
VEDDBHYQWFOITD-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc(cc1)Br
Isomeric Smiles
OCc1ccc(Br)cc1
Calculated Properties
JChem
Acid pKa
14.975241
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.9746487
LogD (pH = 7.4)
1.9746487
Log P
1.9746487
Molar Refractivity
40.4967
Polarizability
15.595116
Polar Surface Area
20.23
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.01
LOG S
-1.79
Solubility (Water)
3.01e+00 g/l
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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