Molecule

ID:1731

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₆S₃
Molecular Mass
390.45506
Exact Mass
390.00139918
Charge
0
InChI
InChI=1S/C13H14N2O6S3/c1-21-9-4-2-8(3-5-9)15-7-11(16)10-6-12(23(14,17)18)22-13(10)24(15,19)20/h2-6,11,16H,7H2,1H3,(H2,14,17,18)/t11-/m0/s1
InChIKey
ZWTSOJQGEWPWGO-NSHDSACASA-N
Canonic Smiles
COc1ccc(cc1)N1C[C@H](O)c2c(S1(=O)=O)sc(c2)S(=O)(=O)N
Isomeric Smiles
c1(S(=O)(=O)N)cc2[C@@H](O)CN(c3ccc(cc3)OC)S(=O)(=O)c2s1
Calculated Properties
JChem
Acid pKa
8.142771
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.3653982
LogD (pH = 7.4)
0.3029557
Log P
0.36627293
Molar Refractivity
86.3507
Polarizability
35.506134
Polar Surface Area
127.0
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.49
LOG S
-2.88
Solubility (Water)
5.19e-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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