Molecule

ID:116233

General Information
Structure
Molecular Formula
C₁₃H₁₇N₃S
Molecular Mass
247.35918
Exact Mass
247.11431856
Charge
0
InChI
InChI=1S/C13H17N3S/c1-2-10-3-4-11-12(9-10)17-13(15-11)16-7-5-14-6-8-16/h3-4,9,14H,2,5-8H2,1H3
InChIKey
QHNURWMMESXAQD-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc2c(c1)sc(n2)N1CCNCC1
Isomeric Smiles
c1(nc2c(s1)cc(cc2)CC)N1CCNCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.4226645
LogD (pH = 7.4)
2.038017
Log P
3.3278272
Molar Refractivity
71.4282
Polarizability
28.524723
Polar Surface Area
28.16
Rotatable Bonds
2
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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