Molecule

ID:52262

General Information
Structure
Molecular Formula
C₉H₉N₃O₂S
Molecular Mass
223.25166
Exact Mass
223.04154754
Charge
0
InChI
InChI=1S/C9H9N3O2S/c10-8(14)12-9(15)11-7(13)6-4-2-1-3-5-6/h1-5H,(H4,10,11,12,13,14,15)
InChIKey
XZWNNLCHQSTQJP-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1)NC(=S)NC(=O)N
Isomeric Smiles
N(C(=S)NC(=O)N)C(=O)c1ccccc1
Calculated Properties
JChem
Acid pKa
9.634664
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
1.023841
LogD (pH = 7.4)
1.0213839
Log P
1.0238812
Molar Refractivity
59.6125
Polarizability
22.64538
Polar Surface Area
84.22
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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