Molecule

ID:8

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₆N₂O₃S
Molecular Mass
244.31064
Exact Mass
244.08816338
Charge
0
InChI
InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1
InChIKey
YBJHBAHKTGYVGT-ZKWXMUAHSA-N
Canonic Smiles
OC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
Isomeric Smiles
S1[C@H]([C@H]2NC(=O)N[C@H]2C1)CCCCC(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-2.57
LogD (pH = 5.5)
-0.81
Log P
0.32
Rotatable Bonds
5
H Donor
3
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
4.40
Polar Surface Area
78.43
Polarizability
24.69
Molar Refractivity
60.05
LOG S
-1.88
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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