Molecule

ID:39726

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₆N₂O₃S
Molecular Mass
244.31064
Exact Mass
244.08816338
Charge
0
InChI
InChI=1S/C10H14N2O2S.H2O/c1-12-4-3-6-7(5-12)15-9(11)8(6)10(13)14-2;/h3-5,11H2,1-2H3;1H2
InChIKey
QFHJVSHRWKHPEZ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1c(N)sc2c1CCN(C2)C.O
Isomeric Smiles
C1N(Cc2sc(c(c2C1)C(=O)OC)N)C.O
Calculated Properties
JChem
Acid pKa
17.653423
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.3693105
LogD (pH = 7.4)
1.3489767
Log P
1.8579594
Molar Refractivity
60.6858
Polarizability
22.67427
Polar Surface Area
55.56
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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