Molecule

ID:41929

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃ClN₂O₆S
Molecular Mass
348.75942
Exact Mass
348.01828483
Charge
0
InChI
InChI=1S/C12H13ClN2O6S/c13-10-2-1-9(7-11(10)15(18)19)22(20,21)14-5-3-8(4-6-14)12(16)17/h1-2,7-8H,3-6H2,(H,16,17)
InChIKey
BKHPZXDFWAGBKX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)S(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
Isomeric Smiles
C1CN(CCC1C(=O)O)S(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
Calculated Properties
JChem
Acid pKa
2.8934748
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-0.9148392
LogD (pH = 7.4)
-1.8421837
Log P
1.6437682
Molar Refractivity
78.5207
Polarizability
30.519049
Polar Surface Area
120.5
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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