Molecule

ID:80937

General Information
Structure
Molecular Formula
C₂₂H₂₂BrClN₄O
Molecular Mass
473.79328
Exact Mass
472.06655102
Charge
0
InChI
InChI=1S/C22H22ClN4O.BrH/c23-20-10-8-19(9-11-20)22-25-21(28-26-22)16-27(12-2-1-3-13-27)15-18-6-4-17(14-24)5-7-18;/h4-11H,1-3,12-13,15-16H2;1H/q+1;/p-1
InChIKey
JGHBOWYUZXUHSR-UHFFFAOYSA-M
Canonic Smiles
N#Cc1ccc(cc1)C[N+]1(CCCCC1)Cc1onc(n1)c1ccc(cc1)Cl.[Br-]
Isomeric Smiles
n1c(onc1c1ccc(cc1)Cl)C[N+]1(Cc2ccc(cc2)C#N)CCCCC1.[Br-]
Calculated Properties
JChem
Acid pKa
16.409472
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.89579684
LogD (pH = 7.4)
0.89579684
Log P
0.89579684
Molar Refractivity
133.1495
Polarizability
42.616623
Polar Surface Area
62.71
Rotatable Bonds
5
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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