Molecule

ID:10900

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇N₃O₃S
Molecular Mass
307.36808
Exact Mass
307.09906242
Charge
0
InChI
InChI=1S/C14H17N3O3S/c18-12(19)9-21-14-16-15-13(11-7-4-8-20-11)17(14)10-5-2-1-3-6-10/h4,7-8,10H,1-3,5-6,9H2,(H,18,19)
InChIKey
KGAMZALMAUKYRZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1nnc(n1C1CCCCC1)c1ccco1
Isomeric Smiles
n1nc(n(c1c1ccco1)C1CCCCC1)SCC(=O)O
Calculated Properties
JChem
Acid pKa
4.406164
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.3554214
LogD (pH = 7.4)
-0.401904
Log P
2.481404
Molar Refractivity
91.0968
Polarizability
30.966644
Polar Surface Area
81.15
Rotatable Bonds
5
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
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Molecule Details
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References
Bioactivity
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