Molecule

ID:35461

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃N₃O₂S
Molecular Mass
239.29412
Exact Mass
239.07284767
Charge
0
InChI
InChI=1S/C10H13N3O2S/c1-5(14)13-3-2-6-7(4-13)16-10(12)8(6)9(11)15/h2-4,12H2,1H3,(H2,11,15)
InChIKey
HVAWXSNOFJTABL-UHFFFAOYSA-N
Canonic Smiles
CC(=O)N1CCc2c(C1)sc(c2C(=O)N)N
Isomeric Smiles
c1(c(sc2c1CCN(C2)C(=O)C)N)C(=O)N
Calculated Properties
JChem
Acid pKa
14.892272
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.067983136
LogD (pH = 7.4)
-0.06798288
Log P
-0.06798289
Molar Refractivity
62.0101
Polarizability
22.749002
Polar Surface Area
89.42
Rotatable Bonds
1
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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