Molecule

ID:36138

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₅N₃O₃S
Molecular Mass
317.3629
Exact Mass
317.08341236
Charge
0
InChI
InChI=1S/C15H15N3O3S/c1-10-2-5-12(18(20)21)8-14(10)17-15(19)9-22-13-6-3-11(16)4-7-13/h2-8H,9,16H2,1H3,(H,17,19)
InChIKey
BEFYJLSBXADBAF-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cc(ccc1C)[N+](=O)[O-])CSc1ccc(cc1)N
Isomeric Smiles
[N+](=O)(c1cc(NC(=O)CSc2ccc(N)cc2)c(cc1)C)[O-]
Calculated Properties
JChem
Acid pKa
13.145243
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.8056703
LogD (pH = 7.4)
2.8266194
Log P
2.8268938
Molar Refractivity
90.3927
Polarizability
32.62439
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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