Molecule

ID:117474

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇N₃O₃S
Molecular Mass
307.36808
Exact Mass
307.09906242
Charge
0
InChI
InChI=1S/C14H17N3O3S/c1-20-12-4-2-10(3-5-12)13-8-14(15)17(16-13)11-6-7-21(18,19)9-11/h2-5,8,11H,6-7,9,15H2,1H3
InChIKey
FPWZMCROLKJZHA-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1nn(c(c1)N)C1CCS(=O)(=O)C1
Isomeric Smiles
n1(nc(cc1N)c1ccc(cc1)OC)C1CS(=O)(=O)CC1
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.31354898
LogD (pH = 7.4)
0.31691587
Log P
0.31695896
Molar Refractivity
90.6935
Polarizability
32.545357
Polar Surface Area
87.21
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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