Molecule

ID:116366

General Information
Structure
Molecular Formula
C₁₅H₁₈N₄S
Molecular Mass
286.39522
Exact Mass
286.1252176
Charge
0
InChI
InChI=1S/C15H18N4S/c1-2-12-4-5-13-14(10-12)20-15(18-13)17-6-3-8-19-9-7-16-11-19/h4-5,7,9-11H,2-3,6,8H2,1H3,(H,17,18)
InChIKey
XPLUJQFXHWKAFR-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc2c(c1)sc(n2)NCCCn1cncc1
Isomeric Smiles
c1(nc2c(s1)cc(cc2)CC)NCCCn1cncc1
Calculated Properties
JChem
Acid pKa
15.687607
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.6580148
LogD (pH = 7.4)
3.126654
Log P
3.1953766
Molar Refractivity
83.2439
Polarizability
32.204365
Polar Surface Area
42.74
Rotatable Bonds
6
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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