Molecule
ID:60027
General Information
Molecular Formula
C₁₅H₁₃N₃O₃S
Molecular Mass
315.34702
Exact Mass
315.06776229
Charge
0
InChI
InChI=1S/C15H13N3O3S/c1-9(14(20)21)16-13(19)10-4-5-11-12(8-10)22-15(17-11)18-6-2-3-7-18/h2-9H,1H3,(H,16,19)(H,20,21)/t9-/m0/s1
InChIKey
NFGKCJLLNFNGHY-VIFPVBQESA-N
Canonic Smiles
OC(=O)[C@@H](NC(=O)c1ccc2c(c1)sc(n2)n1cccc1)C
Isomeric Smiles
c1(nc2c(s1)cc(C(=O)N[C@H](C(=O)O)C)cc2)n1cccc1
Calculated Properties
JChem
Acid pKa
4.0007877
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.75927824
LogD (pH = 7.4)
-0.94596094
Log P
2.274
Molar Refractivity
90.908
Polarizability
31.835226
Polar Surface Area
84.22
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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