Molecule

ID:86686

General Information
Structure
Molecular Formula
C₁₄H₁₄ClN₅O₂
Molecular Mass
319.74626
Exact Mass
319.08360239
Charge
0
InChI
InChI=1S/C14H14ClN5O2/c1-8-4-3-5-10(6-8)17-14(22)20-19-12(21)11-7-9(2)16-13(15)18-11/h3-7H,1-2H3,(H,19,21)(H2,17,20,22)
InChIKey
OXYQBFOXCSTPFX-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cccc(c1)C)NNC(=O)c1cc(C)nc(n1)Cl
Isomeric Smiles
n1c(nc(cc1C(=O)NNC(=O)Nc1cccc(c1)C)C)Cl
Calculated Properties
JChem
Acid pKa
11.216899
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
2.157817
LogD (pH = 7.4)
2.1577587
Log P
2.1578176
Molar Refractivity
84.5577
Polarizability
30.766357
Polar Surface Area
96.01
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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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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