Molecule

ID:57102

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈BrCl₂N₃
Molecular Mass
321.00062
Exact Mass
318.92786463
Charge
0
InChI
InChI=1S/C10H8BrCl2N3/c11-7-5-16(15-10(7)14)4-6-1-2-8(12)9(13)3-6/h1-3,5H,4H2,(H2,14,15)
InChIKey
TZIYKTURCXASTH-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1Cl)Cn1cc(c(n1)N)Br
Isomeric Smiles
n1(cc(c(n1)N)Br)Cc1cc(c(cc1)Cl)Cl
Calculated Properties
JChem
Acid pKa
19.002363
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.8665948
LogD (pH = 7.4)
3.8679354
Log P
3.8679526
Molar Refractivity
81.8203
Polarizability
26.367702
Polar Surface Area
43.84
Rotatable Bonds
2
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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