Molecule

ID:113864

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO₄S
Molecular Mass
215.22636
Exact Mass
215.02522877
Charge
0
InChI
InChI=1S/C8H9NO4S/c1-2-3-9-7(12)5(4-6(10)11)14-8(9)13/h4H,2-3H2,1H3,(H,10,11)/b5-4-
InChIKey
AVKQRVWJCAALFZ-PLNGDYQASA-N
Canonic Smiles
CCCN1C(=O)S/C(=C\C(=O)O)/C1=O
Isomeric Smiles
N1(C(=O)S/C(=C\C(=O)O)/C1=O)CCC
Calculated Properties
JChem
Acid pKa
2.5646493
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.0613794
LogD (pH = 7.4)
-2.7325497
Log P
0.7759648
Molar Refractivity
51.9374
Polarizability
19.551868
Polar Surface Area
74.68
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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