Molecule

ID:27725

General Information
Structure
MolImage
Molecular Formula
C₇H₁₃N₃S
Molecular Mass
171.26322
Exact Mass
171.08301843
Charge
0
InChI
InChI=1S/C7H13N3S/c1-4-10-6(5(2)3)8-9-7(10)11/h5H,4H2,1-3H3,(H,9,11)
InChIKey
COUIQWQZEOIERG-UHFFFAOYSA-N
Canonic Smiles
CCn1c(S)nnc1C(C)C
Isomeric Smiles
n1(c(nnc1S)C(C)C)CC
Calculated Properties
JChem
Acid pKa
8.007578
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.6172203
LogD (pH = 7.4)
1.5270362
Log P
1.6188521
Molar Refractivity
49.9995
Polarizability
18.381134
Polar Surface Area
30.71
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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