Molecule

ID:61671

General Information
Structure
Molecular Formula
C₅H₄BrCl₂N
Molecular Mass
228.90196
Exact Mass
226.89041649
Charge
0
InChI
InChI=1S/C5H3BrClN.ClH/c6-4-3-8-2-1-5(4)7;/h1-3H;1H
InChIKey
ZDKWUBNGKYIHMH-UHFFFAOYSA-N
Canonic Smiles
Clc1ccncc1Br.Cl
Isomeric Smiles
c1c(c(ccn1)Cl)Br.Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.1279507
LogD (pH = 7.4)
2.1283655
Log P
2.1283708
Molar Refractivity
36.3287
Polarizability
14.296674
Polar Surface Area
12.89
Rotatable Bonds
0
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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