Molecule

ID:16550

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₇N₃S
Molecular Mass
211.32708
Exact Mass
211.11431856
Charge
0
InChI
InChI=1S/C10H17N3S/c1-2-13-9(11-12-10(13)14)8-6-4-3-5-7-8/h8H,2-7H2,1H3,(H,12,14)
InChIKey
RKGIOAVPPNZOQR-UHFFFAOYSA-N
Canonic Smiles
CCn1c(nnc1S)C1CCCCC1
Isomeric Smiles
n1(c(nnc1S)C1CCCCC1)CC
Calculated Properties
JChem
Acid pKa
8.077485
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.487426
LogD (pH = 7.4)
2.4093995
Log P
2.4888322
Molar Refractivity
62.0003
Polarizability
23.173683
Polar Surface Area
30.71
Rotatable Bonds
2
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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