Molecule

ID:40465

General Information
Structure
Molecular Formula
C₁₃H₁₁Cl₂N₅O
Molecular Mass
324.16534
Exact Mass
323.03406536
Charge
0
InChI
InChI=1S/C13H11Cl2N5O/c1-7(21-11-8(14)3-2-4-9(11)15)10-5-6-17-13-18-12(16)19-20(10)13/h2-7H,1H3,(H2,16,19)
InChIKey
BZOGUTPVKPQHHA-UHFFFAOYSA-N
Canonic Smiles
Nc1nn2c(n1)nccc2C(Oc1c(Cl)cccc1Cl)C
Isomeric Smiles
n12c(nc(n2)N)nccc1C(Oc1c(Cl)cccc1Cl)C
Calculated Properties
JChem
Acid pKa
14.834496
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
3.1738563
LogD (pH = 7.4)
3.1738796
Log P
3.17388
Molar Refractivity
93.233
Polarizability
30.481255
Polar Surface Area
78.33
Rotatable Bonds
3
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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