Molecule

ID:69046

General Information
Structure
MolImage
Molecular Formula
C₅H₃BrClN₃O₂
Molecular Mass
252.45322
Exact Mass
250.90971603
Charge
0
InChI
InChI=1S/C5H3BrClN3O2/c6-2-1-9-5(8)4(3(2)7)10(11)12/h1H,(H2,8,9)
InChIKey
BLGCPXIDEMLKMS-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c(N)ncc(c1Cl)Br
Isomeric Smiles
c1(c(c(c(cn1)Br)Cl)[N+](=O)[O-])N
Calculated Properties
JChem
Acid pKa
15.500832
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.483885
LogD (pH = 7.4)
2.4838865
Log P
2.4838865
Molar Refractivity
47.6631
Polarizability
17.669037
Polar Surface Area
82.05
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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