Molecule

ID:27849

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇N₃O₃S
Molecular Mass
307.36808
Exact Mass
307.09906242
Charge
0
InChI
InChI=1S/C14H17N3O3S/c1-5-6-17-13(15-16-14(17)21)9-7-10(18-2)12(20-4)11(8-9)19-3/h5,7-8H,1,6H2,2-4H3,(H,16,21)
InChIKey
WYCLSGGCWPZUKL-UHFFFAOYSA-N
Canonic Smiles
C=CCn1c(S)nnc1c1cc(OC)c(c(c1)OC)OC
Isomeric Smiles
n1(c(nnc1S)c1cc(c(c(c1)OC)OC)OC)CC=C
Calculated Properties
JChem
Acid pKa
7.6945457
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.1757438
LogD (pH = 7.4)
2.0083826
Log P
2.1784637
Molar Refractivity
95.2627
Polarizability
32.44377
Polar Surface Area
58.4
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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