Molecule

ID:37766

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅N₃O₃S
Molecular Mass
305.3522
Exact Mass
305.08341236
Charge
0
InChI
InChI=1S/C14H15N3O3S/c1-9-5-7-10(8-6-9)15-13(20)14-17-16-11(21-14)3-2-4-12(18)19/h5-8H,2-4H2,1H3,(H,15,20)(H,18,19)
InChIKey
PXYKWRGUEYUEOR-UHFFFAOYSA-N
Canonic Smiles
O=C(c1nnc(s1)CCCC(=O)O)Nc1ccc(cc1)C
Isomeric Smiles
s1c(nnc1C(=O)Nc1ccc(cc1)C)CCCC(=O)O
Calculated Properties
JChem
Acid pKa
3.299531
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.05970886
LogD (pH = 7.4)
-1.3050834
Log P
2.123639
Molar Refractivity
81.3761
Polarizability
29.610275
Polar Surface Area
92.18
Rotatable Bonds
6
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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