Molecule

ID:90145

General Information
Structure
MolImage
Molecular Formula
C₁₄H₈BrClN₂O
Molecular Mass
335.58312
Exact Mass
333.95085257
Charge
0
InChI
InChI=1S/C14H8BrClN2O/c15-11-7-3-1-5-9(11)13-17-14(19-18-13)10-6-2-4-8-12(10)16/h1-8H
InChIKey
QXTCOSGKUMUJDY-UHFFFAOYSA-N
Canonic Smiles
Clc1ccccc1c1onc(n1)c1ccccc1Br
Isomeric Smiles
Brc1c(cccc1)c1noc(n1)c1c(cccc1)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
5.5362525
LogD (pH = 7.4)
5.5362525
Log P
5.5362525
Molar Refractivity
99.6144
Polarizability
30.630808
Polar Surface Area
38.92
Rotatable Bonds
2
Lipinski's Rule of Five
false
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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