Molecule

ID:5626

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃O₂S
Molecular Mass
265.3314
Exact Mass
265.08849774
Charge
0
InChI
InChI=1S/C12H15N3O2S/c1-13-7-8-15-18(16,17)12-4-2-3-10-9-14-6-5-11(10)12/h2-6,9,13,15H,7-8H2,1H3
InChIKey
PJWUXKNZVMEPPH-UHFFFAOYSA-N
Canonic Smiles
CNCCNS(=O)(=O)c1cccc2c1ccnc2
Isomeric Smiles
c1(cccc2cnccc12)S(=O)(=O)NCCNC
Calculated Properties
JChem
LogD (pH = 7.4)
-1.35
LogD (pH = 5.5)
-2.83
Log P
-0.10
Rotatable Bonds
4
H Donor
2
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
8.92
Polar Surface Area
71.09
Polarizability
26.88
Molar Refractivity
70.13
LOG S
-1.89
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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