Molecule

ID:81363

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₂ClN₅O₂
Molecular Mass
329.74108
Exact Mass
329.06795233
Charge
0
InChI
InChI=1S/C15H12ClN5O2/c1-10(13-7-2-3-8-14(13)19-21-17)20-23-15(22)18-12-6-4-5-11(16)9-12/h2-9H,1H3,(H,18,22)
InChIKey
SJXLVDZEJPGPRR-UHFFFAOYSA-N
Canonic Smiles
[N-]=[N+]=Nc1ccccc1/C(=N/OC(=O)Nc1cccc(c1)Cl)/C
Isomeric Smiles
[N+](=[N-])=Nc1c(cccc1)/C(=N/OC(=O)Nc1cc(ccc1)Cl)/C
Calculated Properties
JChem
Acid pKa
4.443815
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
4.5117407
LogD (pH = 7.4)
4.501472
Log P
4.6153793
Molar Refractivity
89.6582
Polarizability
32.204666
Polar Surface Area
80.12
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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