Molecule

ID:1011

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇N₃O₅S
Molecular Mass
363.38828
Exact Mass
363.08889166
Charge
0
InChI
InChI=1S/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24)
InChIKey
BOEGTKLJZSQCCD-UHFFFAOYSA-N
Canonic Smiles
O=C(C(c1ccc(cc1)O)N)NC1C(=O)N2C1SCC(=C2C(=O)O)C
Isomeric Smiles
S1C2N(C(=O)C2NC(=O)C(N)c2ccc(O)cc2)C(=C(C1)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.4454033
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-2.4450464
LogD (pH = 7.4)
-2.7044444
Log P
-2.4485235
Molar Refractivity
90.9545
Polarizability
35.27431
Polar Surface Area
132.96
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.51
LOG S
-2.96
Solubility (Water)
3.99e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
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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