Molecule

ID:12658

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₅N₃S
Molecular Mass
269.3647
Exact Mass
269.0986685
Charge
0
InChI
InChI=1S/C15H15N3S/c16-8-13-12-6-7-18(10-14(12)19-15(13)17)9-11-4-2-1-3-5-11/h1-5H,6-7,9-10,17H2
InChIKey
BWNBNBHFRHCKTK-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(N)sc2c1CCN(C2)Cc1ccccc1
Isomeric Smiles
C1c2c(CCN1Cc1ccccc1)c(c(s2)N)C#N
Calculated Properties
JChem
Acid pKa
19.298418
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.23164672
LogD (pH = 7.4)
2.0032887
Log P
2.7850518
Molar Refractivity
78.9947
Polarizability
29.620773
Polar Surface Area
53.05
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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