Molecule

ID:52034

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅N₃S
Molecular Mass
257.354
Exact Mass
257.0986685
Charge
0
InChI
InChI=1S/C14H15N3S/c15-17-14(18)16-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,15H2,(H2,16,17,18)
InChIKey
BPZRVDYOCCVVPL-UHFFFAOYSA-N
Canonic Smiles
NNC(=S)NC(c1ccccc1)c1ccccc1
Isomeric Smiles
NNC(=S)NC(c1ccccc1)c1ccccc1
Calculated Properties
JChem
Acid pKa
13.68985
H Acceptors
1
H Donor
3
LogD (pH = 5.5)
2.9523811
LogD (pH = 7.4)
2.9618273
Log P
2.9619493
Molar Refractivity
79.4097
Polarizability
30.79545
Polar Surface Area
50.08
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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