Molecule

ID:2947

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇NO₅S
Molecular Mass
311.35348
Exact Mass
311.08274365
Charge
0
InChI
InChI=1S/C14H17NO5S/c1-6-2-3-9-7(4-6)15-14(21-9)13-12(19)11(18)10(17)8(5-16)20-13/h2-4,8,10-13,16-19H,5H2,1H3/t8-,10-,11+,12-,13-/m1/s1
InChIKey
WGJFWQVWYRZPEP-KABOQKQYSA-N
Canonic Smiles
OC[C@H]1O[C@@H](c2nc3c(s2)ccc(c3)C)[C@@H]([C@H]([C@@H]1O)O)O
Isomeric Smiles
[C@@H]1([C@H](O)[C@@H](O)[C@H](O)[C@H](O1)CO)c1nc2cc(ccc2s1)C
Calculated Properties
JChem
Acid pKa
12.45893
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
0.094870515
LogD (pH = 7.4)
0.09492341
Log P
0.09492792
Molar Refractivity
74.6903
Polarizability
30.940168
Polar Surface Area
103.04
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.08
LOG S
-2.35
Solubility (Water)
1.39e+00 g/l
Data Source
Names and Identifiers
Registration numbers
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
References
Bioactivity
Navigation