Molecule

ID:28476

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀N₂O₃S
Molecular Mass
250.2737
Exact Mass
250.04121319
Charge
0
InChI
InChI=1S/C11H10N2O3S/c1-2-13-9(14)7-4-3-6(10(15)16)5-8(7)12-11(13)17/h3-5H,2H2,1H3,(H,12,17)(H,15,16)
InChIKey
JCGXPKNBKMBHKG-UHFFFAOYSA-N
Canonic Smiles
CCn1c(=S)[nH]c2c(c1=O)ccc(c2)C(=O)O
Isomeric Smiles
n1(c(=S)[nH]c2c(c1=O)ccc(C(=O)O)c2)CC
Calculated Properties
JChem
Acid pKa
3.5811734
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.27956992
LogD (pH = 7.4)
-2.0211098
Log P
2.524884
Molar Refractivity
68.6685
Polarizability
24.885187
Polar Surface Area
69.64
Rotatable Bonds
2
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
No Data Available
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Molecule Details
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References
Bioactivity
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