Molecule

ID:84569

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆ClN₅O
Molecular Mass
329.78414
Exact Mass
329.10433784
Charge
0
InChI
InChI=1S/C16H16ClN5O/c1-16(2,10-17)15(23)18-12-8-9-13-19-20-14(22(13)21-12)11-6-4-3-5-7-11/h3-9H,10H2,1-2H3,(H,18,21,23)
InChIKey
WLVBLCOKISQHNM-UHFFFAOYSA-N
Canonic Smiles
ClCC(C(=O)Nc1ccc2n(n1)c(nn2)c1ccccc1)(C)C
Isomeric Smiles
n12c(nnc1ccc(n2)NC(=O)C(CCl)(C)C)c1ccccc1
Calculated Properties
JChem
Acid pKa
11.50555
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.4227839
LogD (pH = 7.4)
3.4227834
Log P
3.4228163
Molar Refractivity
112.796
Polarizability
34.018684
Polar Surface Area
72.18
Rotatable Bonds
4
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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