Molecule

ID:27795

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃N₃OS
Molecular Mass
223.29472
Exact Mass
223.07793305
Charge
0
InChI
InChI=1S/C10H13N3OS/c1-6(2)13-9(11-12-10(13)15)8-4-5-14-7(8)3/h4-6H,1-3H3,(H,12,15)
InChIKey
WBPVSDCVYRJDRM-UHFFFAOYSA-N
Canonic Smiles
Cc1occc1c1nnc(n1C(C)C)S
Isomeric Smiles
c1(n(c(nn1)S)C(C)C)c1c(occ1)C
Calculated Properties
JChem
Acid pKa
7.7257795
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.0309052
LogD (pH = 7.4)
1.8730401
Log P
2.0334175
Molar Refractivity
73.5409
Polarizability
23.684023
Polar Surface Area
43.85
Rotatable Bonds
2
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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