Molecule

ID:113600

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₅N₃S
Molecular Mass
281.3754
Exact Mass
281.0986685
Charge
0
InChI
InChI=1S/C16H15N3S/c17-16(18)20-15-11-19(10-12-6-2-1-3-7-12)14-9-5-4-8-13(14)15/h1-9,11H,10H2,(H3,17,18)
InChIKey
VSILOEHJANCMNQ-UHFFFAOYSA-N
Canonic Smiles
NC(=N)Sc1cn(c2c1cccc2)Cc1ccccc1
Isomeric Smiles
n1(cc(c2c1cccc2)SC(=N)N)Cc1ccccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.4314874
LogD (pH = 7.4)
1.8370783
Log P
3.8382552
Molar Refractivity
95.5003
Polarizability
33.72141
Polar Surface Area
54.8
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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