Molecule

ID:60028

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁N₃O₃S
Molecular Mass
301.32044
Exact Mass
301.05211223
Charge
0
InChI
InChI=1S/C14H11N3O3S/c18-12(19)8-15-13(20)9-3-4-10-11(7-9)21-14(16-10)17-5-1-2-6-17/h1-7H,8H2,(H,15,20)(H,18,19)
InChIKey
YPPNHSVIBIHTML-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CNC(=O)c1ccc2c(c1)sc(n2)n1cccc1
Isomeric Smiles
c1(nc2c(s1)cc(C(=O)NCC(=O)O)cc2)n1cccc1
Calculated Properties
JChem
Acid pKa
3.951549
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.17350668
LogD (pH = 7.4)
-1.5155293
Log P
1.7365
Molar Refractivity
86.4141
Polarizability
30.001587
Polar Surface Area
84.22
Rotatable Bonds
4
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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