Molecule

ID:52136

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₃OS
Molecular Mass
211.28402
Exact Mass
211.07793305
Charge
0
InChI
InChI=1S/C9H13N3OS/c1-13-8-4-2-7(3-5-8)6-11-9(14)12-10/h2-5H,6,10H2,1H3,(H2,11,12,14)
InChIKey
RJYHJXVBSQAYNL-UHFFFAOYSA-N
Canonic Smiles
NNC(=S)NCc1ccc(cc1)OC
Isomeric Smiles
NNC(=S)NCc1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
13.88444
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
1.0104444
LogD (pH = 7.4)
1.0199157
Log P
1.0200379
Molar Refractivity
61.5901
Polarizability
23.663538
Polar Surface Area
59.31
Rotatable Bonds
3
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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