Molecule

ID:79573

General Information
Structure
Molecular Formula
C₁₄H₂₅N₃O₃S
Molecular Mass
315.4316
Exact Mass
315.16166268
Charge
0
InChI
InChI=1S/C7H17N3.C7H8O3S/c1-5(2)9-7(8)10-6(3)4;1-6-2-4-7(5-3-6)11(8,9)10/h5-6H,1-4H3,(H3,8,9,10);2-5H,1H3,(H,8,9,10)
InChIKey
HOIKUWLDQHODID-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)S(=O)(=O)O.CC(NC(=N)NC(C)C)C
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)C)O.N=C(NC(C)C)NC(C)C
Calculated Properties
JChem
Acid pKa
-2.1372879
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.7088225
LogD (pH = 7.4)
-0.7088248
Log P
1.6675739
Molar Refractivity
41.7217
Polarizability
16.707253
Polar Surface Area
54.37
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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