Molecule

ID:28126

General Information
Structure
Molecular Formula
C₁₅H₁₅N₅O₂S
Molecular Mass
329.3769
Exact Mass
329.09464575
Charge
0
InChI
InChI=1S/C15H15N5O2S/c16-13-12-14(18-9-17-13)20(8-10-4-2-1-3-5-10)15(19-12)23-7-6-11(21)22/h1-5,9H,6-8H2,(H,21,22)(H2,16,17,18)
InChIKey
AMZFIVZGZURFGX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCSc1nc2c(n1Cc1ccccc1)ncnc2N
Isomeric Smiles
n1(c(nc2c1ncnc2N)SCCC(=O)O)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
3.8321178
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.63653684
LogD (pH = 7.4)
-0.87211484
Log P
1.0577406
Molar Refractivity
89.174
Polarizability
33.815235
Polar Surface Area
106.92
Rotatable Bonds
6
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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