Molecule

ID:36497

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅N₃S
Molecular Mass
257.354
Exact Mass
257.0986685
Charge
0
InChI
InChI=1S/C14H15N3S/c1-14(2)6-8-17(13(18)16-14)11-3-4-12-10(9-11)5-7-15-12/h3-9,15H,1-2H3,(H,16,18)
InChIKey
VQIAVQKHEJAPEP-UHFFFAOYSA-N
Canonic Smiles
SC1=NC(C)(C)C=CN1c1ccc2c(c1)cc[nH]2
Isomeric Smiles
C1(=NC(C=CN1c1cc2c([nH]cc2)cc1)(C)C)S
Calculated Properties
JChem
Acid pKa
6.952216
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.4556115
LogD (pH = 7.4)
3.0503674
Log P
3.5301669
Molar Refractivity
78.4005
Polarizability
30.599396
Polar Surface Area
31.39
Rotatable Bonds
1
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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