Molecule

ID:27980

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇N₃OS
Molecular Mass
263.35858
Exact Mass
263.10923318
Charge
0
InChI
InChI=1S/C13H17N3OS/c1-9(2)10-4-6-11(7-5-10)17-8-12-14-15-13(18)16(12)3/h4-7,9H,8H2,1-3H3,(H,15,18)
InChIKey
FFVYNISIQOIZET-UHFFFAOYSA-N
Canonic Smiles
CC(c1ccc(cc1)OCc1nnc(n1C)S)C
Isomeric Smiles
n1(c(nnc1COc1ccc(cc1)C(C)C)S)C
Calculated Properties
JChem
Acid pKa
7.5516877
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.7767184
LogD (pH = 7.4)
2.5599883
Log P
2.7804348
Molar Refractivity
76.2024
Polarizability
28.646608
Polar Surface Area
39.94
Rotatable Bonds
4
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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