Molecule

ID:5925

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅N₃O₅S₂
Molecular Mass
369.416
Exact Mass
369.0453126
Charge
0
InChI
InChI=1S/C14H15N3O5S2/c1-10-2-6-13(7-3-10)24(21,22)17-14(18)16-11-4-8-12(9-5-11)23(15,19)20/h2-9H,1H3,(H2,15,19,20)(H2,16,17,18)
InChIKey
HDCXQTPVTAIPNZ-UHFFFAOYSA-N
Canonic Smiles
O=C(NS(=O)(=O)c1ccc(cc1)C)Nc1ccc(cc1)S(=O)(=O)N
Isomeric Smiles
S(=O)(=O)(N)c1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1
Calculated Properties
JChem
Acid pKa
3.601103
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
0.6922262
LogD (pH = 7.4)
0.6522199
Log P
1.595036
Molar Refractivity
90.1127
Polarizability
35.385242
Polar Surface Area
135.43
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.12
LOG S
-3.59
Solubility (Water)
9.55e-02 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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