Molecule

ID:17884

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₃S
Molecular Mass
252.28958
Exact Mass
252.05686325
Charge
0
InChI
InChI=1S/C11H12N2O3S/c1-3-4-13-5-12-9-7(10(13)14)6(2)8(17-9)11(15)16/h5H,3-4H2,1-2H3,(H,15,16)
InChIKey
APNHGFNNQXSTGR-UHFFFAOYSA-N
Canonic Smiles
CCCn1cnc2c(c1=O)c(C)c(s2)C(=O)O
Isomeric Smiles
c12c(sc(c1C)C(=O)O)ncn(c2=O)CCC
Calculated Properties
JChem
Acid pKa
3.15898
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.24866864
LogD (pH = 7.4)
-1.3765659
Log P
1.9236588
Molar Refractivity
65.4159
Polarizability
23.430092
Polar Surface Area
69.97
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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