Molecule
ID:82315
General Information
Molecular Formula
C₁₅H₁₁ClN₄
Molecular Mass
282.72764
Exact Mass
282.06722405
Charge
0
InChI
InChI=1S/C15H11N4.ClH/c16-17-15-11-14(12-7-3-1-4-8-12)18-19(15)13-9-5-2-6-10-13;/h1-11H;1H/q+1;/p-1
InChIKey
DGCCRIJOJGDQDX-UHFFFAOYSA-M
Canonic Smiles
N#[N+]c1cc(nn1c1ccccc1)c1ccccc1.[Cl-]
Isomeric Smiles
n1(c2ccccc2)c(cc(n1)c1ccccc1)[N+]#N.[Cl-]
Calculated Properties
JChem
Acid pKa
17.220785
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.0179243
LogD (pH = 7.4)
4.0179243
Log P
4.0179243
Molar Refractivity
94.0833
Polarizability
29.79031
Polar Surface Area
45.97
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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