Molecule

ID:28054

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇N₃O₂S
Molecular Mass
291.36868
Exact Mass
291.1041478
Charge
0
InChI
InChI=1S/C14H17N3O2S/c1-4-9-17-13(15-16-14(17)20)10(2)19-12-7-5-11(18-3)6-8-12/h4-8,10H,1,9H2,2-3H3,(H,16,20)
InChIKey
IVMYIAUJRKKCNH-UHFFFAOYSA-N
Canonic Smiles
C=CCn1c(S)nnc1C(Oc1ccc(cc1)OC)C
Isomeric Smiles
n1(c(nnc1S)C(Oc1ccc(cc1)OC)C)CC=C
Calculated Properties
JChem
Acid pKa
7.5510006
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.674051
LogD (pH = 7.4)
2.457055
Log P
2.6777685
Molar Refractivity
82.1314
Polarizability
31.084381
Polar Surface Area
49.17
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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