Molecule

ID:115355

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₅N₃O₅S
Molecular Mass
361.3724
Exact Mass
361.0732416
Charge
0
InChI
InChI=1S/C16H15N3O5S/c1-9-14-11(16(20)21)7-12(13-3-2-5-24-13)17-15(14)19(18-9)10-4-6-25(22,23)8-10/h2-3,5,7,10H,4,6,8H2,1H3,(H,20,21)
InChIKey
KCKXKVJUYWGMOC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(nc2c1c(C)nn2C1CCS(=O)(=O)C1)c1ccco1
Isomeric Smiles
c12n(nc(c1c(cc(n2)c1occc1)C(=O)O)C)C1CS(=O)(=O)CC1
Calculated Properties
JChem
Acid pKa
3.5098295
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-1.7570885
LogD (pH = 7.4)
-3.1424675
Log P
0.09276461
Molar Refractivity
98.6386
Polarizability
35.874603
Polar Surface Area
115.29
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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