Molecule

ID:124149

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O₂S
Molecular Mass
210.2529
Exact Mass
210.04629857
Charge
0
InChI
InChI=1S/C9H10N2O2S/c1-13-8(12)6-2-4-7(5-3-6)11-9(10)14/h2-5H,1H3,(H3,10,11,14)
InChIKey
GAHXSPNZIVGQMX-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(cc1)NC(=S)N
Isomeric Smiles
C(=S)(Nc1ccc(C(=O)OC)cc1)N
Calculated Properties
JChem
Acid pKa
9.482639
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
1.7707139
LogD (pH = 7.4)
1.7673602
Log P
1.7707572
Molar Refractivity
59.6139
Polarizability
22.290651
Polar Surface Area
64.35
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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