Molecule
ID:17699
General Information
Molecular Formula
C₈H₁₆N₄S
Molecular Mass
200.30444
Exact Mass
200.10956753
Charge
0
InChI
InChI=1S/C8H16N4S/c1-3-12(4-2)6-5-7-10-11-8(9)13-7/h3-6H2,1-2H3,(H2,9,11)
InChIKey
JHUJNSGTROUQNM-UHFFFAOYSA-N
Canonic Smiles
CCN(CCc1nnc(s1)N)CC
Isomeric Smiles
c1(sc(nn1)N)CCN(CC)CC
Calculated Properties
JChem
Acid pKa
14.974774
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.4979072
LogD (pH = 7.4)
-0.8116786
Log P
0.56880784
Molar Refractivity
57.6292
Polarizability
20.886782
Polar Surface Area
55.04
Rotatable Bonds
5
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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