Molecule

ID:3133

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₃S
Molecular Mass
266.31616
Exact Mass
266.07251332
Charge
0
InChI
InChI=1S/C12H14N2O3S/c15-12(16)11(14-17-5-6-18)9-7-13-10-4-2-1-3-8(9)10/h1-4,7,11,13-14,18H,5-6H2,(H,15,16)/t11-/m1/s1
InChIKey
FJAWIBGKKKXXAL-LLVKDONJSA-N
Canonic Smiles
SCCON[C@H](c1c[nH]c2c1cccc2)C(=O)O
Isomeric Smiles
O=C(O)[C@H](NOCCS)c1c[nH]c2ccccc12
Calculated Properties
JChem
Acid pKa
4.376942
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
0.43505326
LogD (pH = 7.4)
-1.2656687
Log P
1.4214838
Molar Refractivity
80.6624
Polarizability
28.67419
Polar Surface Area
74.35
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.27
LOG S
-3.4
Solubility (Water)
1.06e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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