Molecule

ID:36129

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₅N₃O₃S
Molecular Mass
317.3629
Exact Mass
317.08341236
Charge
0
InChI
InChI=1S/C15H15N3O3S/c1-10(22-14-8-2-11(16)3-9-14)15(19)17-12-4-6-13(7-5-12)18(20)21/h2-10H,16H2,1H3,(H,17,19)
InChIKey
UJFBSKBKPSREJY-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Sc1ccc(cc1)N)C)Nc1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1ccc(NC(=O)C(Sc2ccc(N)cc2)C)cc1)[O-]
Calculated Properties
JChem
Acid pKa
12.857274
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.8592813
LogD (pH = 7.4)
2.8819385
Log P
2.8822367
Molar Refractivity
89.8454
Polarizability
32.699154
Polar Surface Area
100.94
Rotatable Bonds
5
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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