Molecule

ID:118263

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇N₃OS
Molecular Mass
263.35858
Exact Mass
263.10923318
Charge
0
InChI
InChI=1S/C13H17N3OS/c1-2-15-5-7-16(8-6-15)13-14-11-4-3-10(17)9-12(11)18-13/h3-4,9,17H,2,5-8H2,1H3
InChIKey
LEDUOMAPYVIQKC-UHFFFAOYSA-N
Canonic Smiles
CCN1CCN(CC1)c1nc2c(s1)cc(cc2)O
Isomeric Smiles
c1(nc2c(s1)cc(cc2)O)N1CCN(CC1)CC
Calculated Properties
JChem
Acid pKa
9.256422
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.663505
LogD (pH = 7.4)
2.3510923
Log P
2.6195874
Molar Refractivity
73.8102
Polarizability
29.191708
Polar Surface Area
39.6
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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