Molecule

ID:43525

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅N₃S
Molecular Mass
245.3433
Exact Mass
245.0986685
Charge
0
InChI
InChI=1S/C13H15N3S/c14-13-15-12(9-17-13)10-3-5-11(6-4-10)16-7-1-2-8-16/h3-6,9H,1-2,7-8H2,(H2,14,15)
InChIKey
LAAAYLCXBDADNM-UHFFFAOYSA-N
Canonic Smiles
Nc1scc(n1)c1ccc(cc1)N1CCCC1
Isomeric Smiles
n1c(scc1c1ccc(N2CCCC2)cc1)N
Calculated Properties
JChem
Acid pKa
16.716063
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.9938262
LogD (pH = 7.4)
3.0337481
Log P
3.0342796
Molar Refractivity
72.1739
Polarizability
27.957146
Polar Surface Area
42.15
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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