Molecule

ID:121655

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃N₃O₂S
Molecular Mass
287.33692
Exact Mass
287.07284767
Charge
0
InChI
InChI=1S/C14H13N3O2S/c1-8(2)17-13-10(7-15-17)9(14(18)19)6-11(16-13)12-4-3-5-20-12/h3-8H,1-2H3,(H,18,19)
InChIKey
YFJWBRWVCCDXGH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(nc2c1cnn2C(C)C)c1cccs1
Isomeric Smiles
c12c(c(cc(n2)c2sccc2)C(=O)O)cnn1C(C)C
Calculated Properties
Provided by Enamine
CLogP
3.44
H Donor
1
Polar Surface Area
68.01
Rotatable Bonds
3
JChem
Log P
2.81
LogD (pH = 7.4)
-0.56
LogD (pH = 5.5)
0.83
Rotatable Bonds
3
H Donor
1
H Acceptors
4
Polar Surface Area
68.01
Molar Refractivity
87
Polarizability
29.83
Acid pKa
3.51
Lipinski's Rule of Five
true
LOG S
-3.53
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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