Molecule

ID:116270

General Information
Structure
Molecular Formula
C₁₅H₁₅N₃S
Molecular Mass
269.3647
Exact Mass
269.0986685
Charge
0
InChI
InChI=1S/C15H15N3S/c1-2-11-6-7-13-14(9-11)19-15(18-13)17-10-12-5-3-4-8-16-12/h3-9H,2,10H2,1H3,(H,17,18)
InChIKey
PZTLEZNDYPPUSV-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc2c(c1)sc(n2)NCc1ccccn1
Isomeric Smiles
c1(nc2c(s1)cc(cc2)CC)NCc1ncccc1
Calculated Properties
JChem
Acid pKa
13.894687
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.8112822
LogD (pH = 7.4)
3.816693
Log P
3.8167624
Molar Refractivity
78.3715
Polarizability
30.901077
Polar Surface Area
37.81
Rotatable Bonds
4
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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