Molecule

ID:116245

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇N₃S
Molecular Mass
247.35918
Exact Mass
247.11431856
Charge
0
InChI
InChI=1S/C13H17N3S/c1-9-7-10(2)12-11(8-9)17-13(15-12)16-5-3-14-4-6-16/h7-8,14H,3-6H2,1-2H3
InChIKey
VLTGTAWRTRKWQG-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)c2c(c1)sc(n2)N1CCNCC1
Isomeric Smiles
c1(nc2c(s1)cc(cc2C)C)N1CCNCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.48363498
LogD (pH = 7.4)
2.093708
Log P
3.39668
Molar Refractivity
71.8684
Polarizability
28.4428
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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