Molecule

ID:113594

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅N₃S
Molecular Mass
245.3433
Exact Mass
245.0986685
Charge
0
InChI
InChI=1S/C13H15N3S/c1-8-4-3-5-12(9(8)2)16-13(14)10-6-17-7-11(10)15-16/h3-5H,6-7,14H2,1-2H3
InChIKey
XPRSFIVEDWGNNE-UHFFFAOYSA-N
Canonic Smiles
Nc1c2CSCc2nn1c1cccc(c1C)C
Isomeric Smiles
n1(c(c2c(n1)CSC2)N)c1c(c(ccc1)C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.7383296
LogD (pH = 7.4)
2.738662
Log P
2.7386663
Molar Refractivity
74.1313
Polarizability
28.091496
Polar Surface Area
43.84
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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