Molecule

ID:10923

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₃OS
Molecular Mass
211.28402
Exact Mass
211.07793305
Charge
0
InChI
InChI=1S/C9H13N3OS/c1-12-3-2-5-6(4-12)14-9(11)7(5)8(10)13/h2-4,11H2,1H3,(H2,10,13)
InChIKey
RKGNQBHEDRIANC-UHFFFAOYSA-N
Canonic Smiles
CN1CCc2c(C1)sc(c2C(=O)N)N
Isomeric Smiles
c1(c(sc2c1CCN(C2)C)N)C(=O)N
Calculated Properties
JChem
Acid pKa
15.070365
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.49911
LogD (pH = 7.4)
0.21284834
Log P
0.70512277
Molar Refractivity
57.7389
Polarizability
21.080185
Polar Surface Area
72.35
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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