Molecule

ID:118235

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₉N₃O₂S
Molecular Mass
293.38456
Exact Mass
293.11979786
Charge
0
InChI
InChI=1S/C14H19N3O2S/c1-18-11-2-3-13-12(10-11)16-14(20-13)15-4-5-17-6-8-19-9-7-17/h2-3,10H,4-9H2,1H3,(H,15,16)
InChIKey
QCKUZLYNMHDONE-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)nc(s2)NCCN1CCOCC1
Isomeric Smiles
n1c(sc2c1cc(cc2)OC)NCCN1CCOCC1
Calculated Properties
JChem
Acid pKa
15.180583
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.002802
LogD (pH = 7.4)
1.8757335
Log P
1.9129727
Molar Refractivity
80.3526
Polarizability
31.801535
Polar Surface Area
46.62
Rotatable Bonds
5
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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