Molecule

ID:52220

General Information
Structure
Molecular Formula
C₁₀H₁₄N₂O₃S
Molecular Mass
242.29476
Exact Mass
242.07251332
Charge
0
InChI
InChI=1S/C10H14N2O3S/c1-13-7-4-6(12-10(11)16)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H3,11,12,16)
InChIKey
ZHVXETDHOROSGO-UHFFFAOYSA-N
Canonic Smiles
COc1cc(NC(=S)N)cc(c1OC)OC
Isomeric Smiles
N(C(=S)N)c1cc(c(c(c1)OC)OC)OC
Calculated Properties
JChem
Acid pKa
9.282888
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.2941982
LogD (pH = 7.4)
1.2888993
Log P
1.2942665
Molar Refractivity
66.9782
Polarizability
25.436026
Polar Surface Area
65.74
Rotatable Bonds
4
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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