Molecule

ID:75718

General Information
Structure
MolImage
Molecular Formula
C₁₄H₈BrClN₂O₂
Molecular Mass
351.58252
Exact Mass
349.94576719
Charge
0
InChI
InChI=1S/C14H8BrClN2O2/c15-14-13(17-12-4-2-9(16)6-18(12)14)8-1-3-10-11(5-8)20-7-19-10/h1-6H,7H2
InChIKey
RVBKMHKLMGBPDX-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2n(c1)c(Br)c(n2)c1ccc2c(c1)OCO2
Isomeric Smiles
n12c(c(c3ccc4c(c3)OCO4)nc1ccc(c2)Cl)Br
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.445619
LogD (pH = 7.4)
3.4884355
Log P
3.4890113
Molar Refractivity
78.6771
Polarizability
31.421692
Polar Surface Area
35.76
Rotatable Bonds
1
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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