Molecule

ID:2399

General Information
Structure
Molecular Formula
C₉H₁₄N₂O₃S
Molecular Mass
230.28406
Exact Mass
230.07251332
Charge
0
InChI
InChI=1S/C9H14N2O3S/c12-7(13)3-1-2-6-8-5(4-15-6)10-9(14)11-8/h5-6,8H,1-4H2,(H,12,13)(H2,10,11,14)/t5-,6-,8-/m0/s1
InChIKey
AINAXQHKYSZESH-HAFWLYHUSA-N
Canonic Smiles
OC(=O)CCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
Isomeric Smiles
C1(=O)N[C@@H]2[C@H](N1)[C@@H](SC2)CCCC(=O)O
Calculated Properties
JChem
Acid pKa
4.3274784
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-1.3240147
LogD (pH = 7.4)
-3.0679634
Log P
-0.12514502
Molar Refractivity
55.4499
Polarizability
21.884018
Polar Surface Area
78.43
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.23
LOG S
-2.02
Solubility (Water)
2.22e+00 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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