Molecule

ID:60454

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇N₅O₂S
Molecular Mass
319.38208
Exact Mass
319.11029581
Charge
0
InChI
InChI=1S/C14H17N5O2S/c1-2-8-19-12(9-21-11-6-4-3-5-7-11)17-18-14(19)22-10-13(20)16-15/h2-7H,1,8-10,15H2,(H,16,20)
InChIKey
DVBQVUZLNWSOHB-UHFFFAOYSA-N
Canonic Smiles
C=CCn1c(nnc1SCC(=O)NN)COc1ccccc1
Isomeric Smiles
n1(c(nnc1COc1ccccc1)SCC(=O)NN)CC=C
Calculated Properties
JChem
Acid pKa
11.848677
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.8624703
LogD (pH = 7.4)
0.8648715
Log P
0.86491656
Molar Refractivity
88.4619
Polarizability
33.06628
Polar Surface Area
95.06
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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