Molecule

ID:27754

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅N₃S₂
Molecular Mass
253.3869
Exact Mass
253.0707395
Charge
0
InChI
InChI=1S/C11H15N3S2/c1-4-5-14-10(12-13-11(14)15)9-6-16-8(3)7(9)2/h6H,4-5H2,1-3H3,(H,13,15)
InChIKey
UCRREUIQXDNIHO-UHFFFAOYSA-N
Canonic Smiles
CCCn1c(S)nnc1c1csc(c1C)C
Isomeric Smiles
c1(c2c(c(sc2)C)C)n(c(nn1)S)CCC
Calculated Properties
JChem
Acid pKa
8.177957
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.7383602
LogD (pH = 7.4)
3.6750126
Log P
3.7392821
Molar Refractivity
83.1863
Polarizability
27.222797
Polar Surface Area
30.71
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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