Molecule

ID:4632

General Information
Structure
Molecular Formula
C₁₅H₂₇N₃O₂S
Molecular Mass
313.45878
Exact Mass
313.18239812
Charge
0
InChI
InChI=1S/C15H27N3O2S/c1-2-3-4-5-6-7-8-9-10-11-12-21-14-13(15(19)20)16-18-17-14/h2-12H2,1H3,(H,19,20)(H,16,17,18)
InChIKey
IEZPFPQAXAREGM-UHFFFAOYSA-N
Canonic Smiles
CCCCCCCCCCCCSc1[nH]nnc1C(=O)O
Isomeric Smiles
CCCCCCCCCCCCSc1[nH]nnc1C(=O)O
Calculated Properties
JChem
Acid pKa
2.9591656
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.9561458
LogD (pH = 7.4)
2.1215703
Log P
5.434166
Molar Refractivity
87.7296
Polarizability
33.771008
Polar Surface Area
78.87
Rotatable Bonds
13
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
5.04
LOG S
-5.07
Solubility (Water)
2.70e-03 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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