Molecule

ID:17419

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₅S
Molecular Mass
245.30354
Exact Mass
245.07351638
Charge
0
InChI
InChI=1S/C11H11N5S/c1-7-13-14-11-16(7)15-10(17-11)9-4-2-8(6-12)3-5-9/h2-5H,6,12H2,1H3
InChIKey
WYXRKZMSYYCHSL-UHFFFAOYSA-N
Canonic Smiles
NCc1ccc(cc1)c1sc2n(n1)c(nn2)C
Isomeric Smiles
c1(c2ccc(cc2)CN)nn2c(s1)nnc2C
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.3440409
LogD (pH = 7.4)
-1.0013177
Log P
0.9641
Molar Refractivity
99.841
Polarizability
25.634336
Polar Surface Area
69.1
Rotatable Bonds
2
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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