Molecule

ID:17529

General Information
Structure
Molecular Formula
C₁₃H₁₆N₄S
Molecular Mass
260.35794
Exact Mass
260.10956753
Charge
0
InChI
InChI=1S/C13H16N4S/c14-13-16-15-12(18-13)6-8-17-7-5-10-3-1-2-4-11(10)9-17/h1-4H,5-9H2,(H2,14,16)
InChIKey
NTDWZCMAWKRRKD-UHFFFAOYSA-N
Canonic Smiles
Nc1nnc(s1)CCN1CCc2c(C1)cccc2
Isomeric Smiles
c12c(CCN(C1)CCc1nnc(s1)N)cccc2
Calculated Properties
JChem
Acid pKa
14.974696
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.0566808
LogD (pH = 7.4)
0.7169166
Log P
1.6195536
Molar Refractivity
76.0542
Polarizability
27.81073
Polar Surface Area
55.04
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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