Molecule

ID:16646

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀N₂O₃S
Molecular Mass
250.2737
Exact Mass
250.04121319
Charge
0
InChI
InChI=1S/C11H10N2O3S/c14-8(15)4-13-5-12-10-9(11(13)16)6-2-1-3-7(6)17-10/h5H,1-4H2,(H,14,15)
InChIKey
AJFLJXYYNKLLSC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1cnc2c(c1=O)c1CCCc1s2
Isomeric Smiles
c12c3c(sc1ncn(c2=O)CC(=O)O)CCC3
Calculated Properties
JChem
Acid pKa
3.6377947
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.350355
LogD (pH = 7.4)
-1.8181771
Log P
1.512964
Molar Refractivity
62.9657
Polarizability
22.659067
Polar Surface Area
69.97
Rotatable Bonds
2
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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