Molecule

ID:4259

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇N₃O₃S
Molecular Mass
307.36808
Exact Mass
307.09906242
Charge
0
InChI
InChI=1S/C14H17N3O3S/c18-14-12-3-1-4-13(11(12)5-7-16-14)21(19,20)17-9-2-6-15-8-10-17/h1,3-5,7,15H,2,6,8-10H2,(H,16,18)
InChIKey
ZAVGJDAFCZAWSZ-UHFFFAOYSA-N
Canonic Smiles
Oc1nccc2c1cccc2S(=O)(=O)N1CCNCCC1
Isomeric Smiles
Oc1nccc2c(cccc12)S(=O)(=O)N1CCCNCC1
Calculated Properties
JChem
Acid pKa
11.086961
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.8469429
LogD (pH = 7.4)
-0.1131061
Log P
0.61335665
Molar Refractivity
80.2178
Polarizability
32.829594
Polar Surface Area
82.53
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.04
LOG S
-2.67
Solubility (Water)
6.59e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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