Molecule

ID:26326

General Information
Structure
Molecular Formula
C₁₂H₁₈N₂O₃S
Molecular Mass
270.34792
Exact Mass
270.10381345
Charge
0
InChI
InChI=1S/C12H18N2O3S/c1-5-14(6-2)11(15)9-7(3)8(10(13)18-9)12(16)17-4/h5-6,13H2,1-4H3
InChIKey
DICZSXYUFPDJKV-UHFFFAOYSA-N
Canonic Smiles
CCN(C(=O)c1sc(c(c1C)C(=O)OC)N)CC
Isomeric Smiles
c1(c(c(c(s1)N)C(=O)OC)C)C(=O)N(CC)CC
Calculated Properties
JChem
Acid pKa
16.535887
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.4017038
LogD (pH = 7.4)
2.4017038
Log P
2.4017038
Molar Refractivity
72.2437
Polarizability
26.608913
Polar Surface Area
72.63
Rotatable Bonds
5
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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