Molecule

ID:116246

General Information
Structure
Molecular Formula
C₁₃H₁₇N₃S
Molecular Mass
247.35918
Exact Mass
247.11431856
Charge
0
InChI
InChI=1S/C13H17N3S/c1-9-3-4-10(2)12-11(9)15-13(17-12)16-7-5-14-6-8-16/h3-4,14H,5-8H2,1-2H3
InChIKey
NIIJCHBCZKUNLL-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c2c1sc(n2)N1CCNCC1)C
Isomeric Smiles
c1(nc2c(s1)c(ccc2C)C)N1CCNCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.47723672
LogD (pH = 7.4)
2.0839832
Log P
3.39668
Molar Refractivity
71.8684
Polarizability
28.445969
Polar Surface Area
28.16
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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