Molecule
ID:121681
General Information
Molecular Formula
C₁₂H₁₀N₂O₄S
Molecular Mass
278.2838
Exact Mass
278.03612781
Charge
0
InChI
InChI=1S/C12H10N2O4S/c15-9-8-7(10(16)17)6-1-2-12(8,18-6)5-14(9)11-13-3-4-19-11/h1-4,6-8H,5H2,(H,16,17)/t6-,7?,8?,12-/m1/s1
InChIKey
KGBDEFWFIYRKEU-RQJWEMJLSA-N
Canonic Smiles
OC(=O)C1[C@@H]2C=C[C@@]3(C1C(=O)N(C3)c1nccs1)O2
Isomeric Smiles
N1(C(=O)C2[C@@]3(C1)O[C@H](C2C(=O)O)C=C3)c1nccs1
Calculated Properties
JChem
Acid pKa
3.821283
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.5252539
LogD (pH = 7.4)
-3.096017
Log P
0.15653025
Molar Refractivity
64.4108
Polarizability
24.875763
Polar Surface Area
79.73
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Loading...
Bioactivity
Loading...