Molecule

ID:27762

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃S₂
Molecular Mass
265.3976
Exact Mass
265.0707395
Charge
0
InChI
InChI=1S/C12H15N3S2/c1-2-15-11(13-14-12(15)16)9-7-17-10-6-4-3-5-8(9)10/h7H,2-6H2,1H3,(H,14,16)
InChIKey
HSOCTHYUPRPDNH-UHFFFAOYSA-N
Canonic Smiles
CCn1c(S)nnc1c1csc2c1CCCC2
Isomeric Smiles
c1(c2c3c(sc2)CCCC3)n(c(nn1)S)CC
Calculated Properties
JChem
Acid pKa
8.0995865
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.6410766
LogD (pH = 7.4)
3.5663307
Log P
3.6421711
Molar Refractivity
85.9851
Polarizability
28.336866
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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