Molecule

ID:36771

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₄N₂O₃S
Molecular Mass
326.36966
Exact Mass
326.07251332
Charge
0
InChI
InChI=1S/C17H14N2O3S/c1-22-15-10-13(20)8-7-11(15)9-14-16(21)19(17(23)18-14)12-5-3-2-4-6-12/h2-10,20H,1H3,(H,18,23)/b14-9+
InChIKey
XUKVITYTVUGAHF-NTEUORMPSA-N
Canonic Smiles
COc1cc(O)ccc1/C=C\1/N=C(N(C1=O)c1ccccc1)S
Isomeric Smiles
N1(C(=N/C(=C/c2c(cc(cc2)O)OC)/C1=O)S)c1ccccc1
Calculated Properties
JChem
Acid pKa
6.0460215
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.3310862
LogD (pH = 7.4)
2.4721503
Log P
3.431019
Molar Refractivity
91.4946
Polarizability
34.52205
Polar Surface Area
62.13
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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