Molecule

ID:36133

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅N₃O₂S
Molecular Mass
277.3421
Exact Mass
277.08849774
Charge
0
InChI
InChI=1S/C13H15N3O2S/c1-9-8-12(16-18-9)15-13(17)6-7-19-11-4-2-10(14)3-5-11/h2-5,8H,6-7,14H2,1H3,(H,15,16,17)
InChIKey
KROWEHHJBOCNQO-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1noc(c1)C)CCSc1ccc(cc1)N
Isomeric Smiles
c1(noc(c1)C)NC(=O)CCSc1ccc(N)cc1
Calculated Properties
JChem
Acid pKa
11.24717
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.94887
LogD (pH = 7.4)
1.9762019
Log P
1.9766213
Molar Refractivity
79.533
Polarizability
28.59292
Polar Surface Area
81.15
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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