Molecule

ID:101323

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃S
Molecular Mass
205.27944
Exact Mass
205.06736837
Charge
0
InChI
InChI=1S/C10H11N3S/c11-8-9-1-2-12-10(7-9)13-3-5-14-6-4-13/h1-2,7H,3-6H2
InChIKey
MZIANIKUVGCEPB-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccnc(c1)N1CCSCC1
Isomeric Smiles
c1(N2CCSCC2)nccc(C#N)c1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.6751434
LogD (pH = 7.4)
1.6753274
Log P
1.6753297
Molar Refractivity
59.7249
Polarizability
22.098267
Polar Surface Area
39.92
Rotatable Bonds
1
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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