Molecule

ID:14364

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅N₃O₃S
Molecular Mass
257.3094
Exact Mass
257.08341236
Charge
0
InChI
InChI=1S/C10H15N3O3S/c1-2-3-7(9(15)16)4-5-8(14)12-10-13-11-6-17-10/h6-7H,2-5H2,1H3,(H,15,16)(H,12,13,14)
InChIKey
YPUOBLQIQXRNQU-UHFFFAOYSA-N
Canonic Smiles
CCCC(C(=O)O)CCC(=O)Nc1nncs1
Isomeric Smiles
c1(NC(=O)CCC(CCC)C(=O)O)nncs1
Calculated Properties
JChem
Acid pKa
3.8961875
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.23760124
LogD (pH = 7.4)
-1.8442335
Log P
1.3718073
Molar Refractivity
64.9963
Polarizability
23.863409
Polar Surface Area
92.18
Rotatable Bonds
7
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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