Molecule

ID:72286

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₄N₄O₃S₂
Molecular Mass
362.42666
Exact Mass
362.05073233
Charge
0
InChI
InChI=1S/C15H14N4O3S2/c20-12-11(16-14-17-18-15(23)24-14)10(13(21)22)8-19(12)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,16,17)(H,18,23)(H,21,22)
InChIKey
YVVKSSWRGKFZGF-UHFFFAOYSA-N
Canonic Smiles
Sc1nnc(s1)NC1=C(CN(C1=O)CCc1ccccc1)C(=O)O
Isomeric Smiles
C1(=O)C(=C(CN1CCc1ccccc1)C(=O)O)Nc1sc(nn1)S
Calculated Properties
JChem
Acid pKa
2.8918984
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-1.1809925
LogD (pH = 7.4)
-2.5990005
Log P
1.3983834
Molar Refractivity
95.7062
Polarizability
34.795277
Polar Surface Area
95.42
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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