Molecule

ID:27934

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₄S
Molecular Mass
260.35794
Exact Mass
260.10956753
Charge
0
InChI
InChI=1S/C13H16N4S/c1-4-8-17-12(14-15-13(17)18)10-6-5-7-11(9-10)16(2)3/h4-7,9H,1,8H2,2-3H3,(H,15,18)
InChIKey
CXOGJNUETYZCQU-UHFFFAOYSA-N
Canonic Smiles
C=CCn1c(S)nnc1c1cccc(c1)N(C)C
Isomeric Smiles
n1(c(nnc1S)c1cc(N(C)C)ccc1)CC=C
Calculated Properties
JChem
Acid pKa
8.222855
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.7057753
LogD (pH = 7.4)
2.7004576
Log P
2.7595212
Molar Refractivity
90.3017
Polarizability
29.71316
Polar Surface Area
33.95
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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