Molecule

ID:5832

General Information
Structure
MolImage
Molecular Formula
C₁₃H₇Br₂NO₂
Molecular Mass
369.00818
Exact Mass
366.88435247
Charge
0
InChI
InChI=1S/C13H7Br2NO2/c14-8-5-7(6-9(15)12(8)17)13-16-10-3-1-2-4-11(10)18-13/h1-6,17H
InChIKey
DMOJYCAJRLAKQW-UHFFFAOYSA-N
Canonic Smiles
Oc1c(Br)cc(cc1Br)c1nc2c(o1)cccc2
Isomeric Smiles
c1c(Br)c(O)c(Br)cc1c1oc2ccccc2n1
Calculated Properties
JChem
Acid pKa
5.888068
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.4311676
LogD (pH = 7.4)
3.1631403
Log P
4.5785756
Molar Refractivity
85.0512
Polarizability
30.320675
Polar Surface Area
46.26
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.9
LOG S
-3.85
Solubility (Water)
5.18e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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