Molecule

ID:10908

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀N₂O₄S
Molecular Mass
230.241
Exact Mass
230.03612781
Charge
0
InChI
InChI=1S/C8H10N2O4S/c1-4-5(2-15-3-6(11)12)7(13)10-8(14)9-4/h2-3H2,1H3,(H,11,12)(H2,9,10,13,14)
InChIKey
NYWVWMHGRHLLEQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSCc1c(C)[nH]c(=O)[nH]c1=O
Isomeric Smiles
[nH]1c(=O)c(c([nH]c1=O)C)CSCC(=O)O
Calculated Properties
JChem
Acid pKa
3.9020126
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-2.337181
LogD (pH = 7.4)
-3.9471536
Log P
-0.73341095
Molar Refractivity
54.832
Polarizability
20.675014
Polar Surface Area
95.5
Rotatable Bonds
4
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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