Molecule

ID:14598

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅N₃O₂S
Molecular Mass
277.3421
Exact Mass
277.08849774
Charge
0
InChI
InChI=1S/C13H15N3O2S/c17-10(18)5-6-14-12-11-8-3-1-2-4-9(8)19-13(11)16-7-15-12/h7H,1-6H2,(H,17,18)(H,14,15,16)
InChIKey
ZRHZZTJCMWJZAR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCNc1ncnc2c1c1CCCCc1s2
Isomeric Smiles
c12c3c(sc1ncnc2NCCC(=O)O)CCCC3
Calculated Properties
JChem
Acid pKa
4.746849
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.6524843
LogD (pH = 7.4)
-0.098008916
Log P
2.283471
Molar Refractivity
74.7266
Polarizability
27.74622
Polar Surface Area
75.11
Rotatable Bonds
4
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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