Molecule

ID:132327

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₀N₂O₄S
Molecular Mass
300.3739
Exact Mass
300.11437813
Charge
0
InChI
InChI=1S/C13H20N2O4S/c1-10-5-7-11(8-6-10)20(18,19)15-9-3-2-4-12(14)13(16)17/h5-8,12,15H,2-4,9,14H2,1H3,(H,16,17)/t12-/m0/s1
InChIKey
FRJAAXSHLGSWAP-LBPRGKRZSA-N
Canonic Smiles
N[C@H](C(=O)O)CCCCNS(=O)(=O)c1ccc(cc1)C
Isomeric Smiles
Cc1ccc(cc1)S(=O)(=O)NCCCC[C@@H](C(=O)O)N
Calculated Properties
JChem
Acid pKa
1.3665348
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-1.0313826
LogD (pH = 7.4)
-1.0347517
Log P
-1.0314102
Molar Refractivity
76.0445
Polarizability
30.499687
Polar Surface Area
109.49
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation