Molecule

ID:69069

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₉N₃O₂S
Molecular Mass
245.34176
Exact Mass
245.11979786
Charge
0
InChI
InChI=1S/C10H19N3O2S/c1-10(2,3)15-9(14)13-6-4-12(5-7-13)8(11)16/h4-7H2,1-3H3,(H2,11,16)
InChIKey
JBKRAGACGOPWFP-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCN(CC1)C(=S)N)OC(C)(C)C
Isomeric Smiles
N1(CCN(CC1)C(=S)N)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
14.743954
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.7206526
LogD (pH = 7.4)
0.7206526
Log P
0.7206526
Molar Refractivity
66.6774
Polarizability
26.041906
Polar Surface Area
58.8
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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