Molecule

ID:14170

General Information
Structure
MolImage
Molecular Formula
C₈H₁₆N₄S
Molecular Mass
200.30444
Exact Mass
200.10956753
Charge
0
InChI
InChI=1S/C8H16N4S/c1-5(2)12(6(3)4)8-11-10-7(9)13-8/h5-6H,1-4H3,(H2,9,10)
InChIKey
NMKUIHQPXZUGIB-UHFFFAOYSA-N
Canonic Smiles
CC(N(c1nnc(s1)N)C(C)C)C
Isomeric Smiles
N(c1sc(nn1)N)(C(C)C)C(C)C
Calculated Properties
JChem
Acid pKa
16.223316
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.9426563
LogD (pH = 7.4)
1.9426755
Log P
1.9426758
Molar Refractivity
57.7996
Polarizability
20.585653
Polar Surface Area
55.04
Rotatable Bonds
3
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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