Molecule
ID:123142
General Information
Molecular Formula
C₁₁H₁₇N₃O₂S
Molecular Mass
255.33658
Exact Mass
255.1041478
Charge
0
InChI
InChI=1S/C11H17N3O2S/c1-3-13-4-6-14(7-5-13)11-12-8(2)9(17-11)10(15)16/h3-7H2,1-2H3,(H,15,16)
InChIKey
PYSHYHDHKSPVMS-UHFFFAOYSA-N
Canonic Smiles
CCN1CCN(CC1)c1nc(c(s1)C(=O)O)C
Isomeric Smiles
c1(sc(c(n1)C)C(=O)O)N1CCN(CC1)CC
Calculated Properties
JChem
Acid pKa
3.4992862
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.1320568
LogD (pH = 7.4)
-1.3423014
Log P
-1.1371534
Molar Refractivity
67.5988
Polarizability
25.261211
Polar Surface Area
56.67
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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