Molecule

ID:76676

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅N₃S
Molecular Mass
257.354
Exact Mass
257.0986685
Charge
0
InChI
InChI=1S/C14H15N3S/c15-8-12-13(16)10-7-9-5-3-1-2-4-6-11(9)17-14(10)18-12/h7H,1-6,16H2
InChIKey
ZWGSEJFLEYCDDF-UHFFFAOYSA-N
Canonic Smiles
N#Cc1sc2c(c1N)cc1c(n2)CCCCCC1
Isomeric Smiles
s1c(c(c2c1nc1c(c2)CCCCCC1)N)C#N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.3739762
LogD (pH = 7.4)
3.3739774
Log P
3.3739774
Molar Refractivity
73.6603
Polarizability
28.063381
Polar Surface Area
62.7
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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