Molecule

ID:116303

General Information
Structure
Molecular Formula
C₁₅H₁₅N₃S
Molecular Mass
269.3647
Exact Mass
269.0986685
Charge
0
InChI
InChI=1S/C15H15N3S/c1-10-7-13-14(8-11(10)2)19-15(18-13)17-9-12-5-3-4-6-16-12/h3-8H,9H2,1-2H3,(H,17,18)
InChIKey
PUFFZOJFOAUKJN-UHFFFAOYSA-N
Canonic Smiles
Cc1cc2sc(nc2cc1C)NCc1ccccn1
Isomeric Smiles
c1(nc2c(s1)cc(c(c2)C)C)NCc1ncccc1
Calculated Properties
JChem
Acid pKa
13.942843
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.872888
LogD (pH = 7.4)
3.8854527
Log P
3.8856153
Molar Refractivity
78.8117
Polarizability
30.819672
Polar Surface Area
37.81
Rotatable Bonds
3
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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