Molecule

ID:37584

General Information
Structure
Molecular Formula
C₁₀H₁₇N₃S
Molecular Mass
211.32708
Exact Mass
211.11431856
Charge
0
InChI
InChI=1S/C10H17N3S/c11-10-13-12-9(14-10)7-6-8-4-2-1-3-5-8/h8H,1-7H2,(H2,11,13)
InChIKey
XXAAUXINWNGENV-UHFFFAOYSA-N
Canonic Smiles
Nc1nnc(s1)CCC1CCCCC1
Isomeric Smiles
s1c(nnc1CCC1CCCCC1)N
Calculated Properties
JChem
Acid pKa
15.049605
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.4733293
LogD (pH = 7.4)
2.4733527
Log P
2.4733531
Molar Refractivity
60.3819
Polarizability
22.307543
Polar Surface Area
51.8
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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