Molecule

ID:59959

General Information
Structure
MolImage
Molecular Formula
C₉H₁₅N₃O₃S
Molecular Mass
245.2987
Exact Mass
245.08341236
Charge
0
InChI
InChI=1S/C9H15N3O3S/c1-5(6-11-12-8(16)14-6)10-7(13)15-9(2,3)4/h5H,1-4H3,(H,10,13)(H,12,16)/t5-/m0/s1
InChIKey
YXKPNCFZPSYTBZ-YFKPBYRVSA-N
Canonic Smiles
C[C@@H](c1nnc(o1)S)NC(=O)OC(C)(C)C
Isomeric Smiles
c1(oc(nn1)S)[C@@H](NC(=O)OC(C)(C)C)C
Calculated Properties
JChem
Acid pKa
6.952923
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.97747004
LogD (pH = 7.4)
0.45554334
Log P
0.99193925
Molar Refractivity
61.634
Polarizability
23.423578
Polar Surface Area
77.25
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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