Molecule

ID:82615

General Information
Structure
MolImage
Molecular Formula
C₁₂H₇BrCl₂N₄
Molecular Mass
358.02078
Exact Mass
355.9231136
Charge
0
InChI
InChI=1S/C12H7BrCl2N4/c13-9-5-17-18-10(9)7-1-3-8(4-2-7)19-6-16-11(14)12(19)15/h1-6H,(H,17,18)
InChIKey
RULVEVQKNNOPKN-UHFFFAOYSA-N
Canonic Smiles
Brc1c[nH]nc1c1ccc(cc1)n1cnc(c1Cl)Cl
Isomeric Smiles
n1(c2ccc(cc2)c2n[nH]cc2Br)c(c(Cl)nc1)Cl
Calculated Properties
JChem
Acid pKa
13.894871
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.4842339
LogD (pH = 7.4)
3.485089
Log P
3.4851
Molar Refractivity
90.7528
Polarizability
31.84472
Polar Surface Area
46.5
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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