Molecule

ID:84509

General Information
Structure
MolImage
Molecular Formula
C₁₀H₆BrClN₄O₂
Molecular Mass
329.53724
Exact Mass
327.93626513
Charge
0
InChI
InChI=1S/C10H6BrClN4O2/c11-7-4-14-16-8(7)5-15-18-10(17)6-2-1-3-13-9(6)12/h1-5H,(H,14,16)
InChIKey
KWEGVNIJFFYGAP-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cccnc1Cl)O/N=C/c1n[nH]cc1Br
Isomeric Smiles
n1c(c(c[nH]1)Br)/C=N/OC(=O)c1c(nccc1)Cl
Calculated Properties
JChem
Acid pKa
12.991715
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.24632
LogD (pH = 7.4)
3.2463233
Log P
3.2463245
Molar Refractivity
70.9199
Polarizability
26.043829
Polar Surface Area
80.23
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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