Molecule

ID:36616

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₄N₂O₃S₂
Molecular Mass
358.43466
Exact Mass
358.04458432
Charge
0
InChI
InChI=1S/C17H14N2O3S2/c20-15(10-14-16(21)19-17(23)24-14)18-11-6-8-13(9-7-11)22-12-4-2-1-3-5-12/h1-9,14H,10H2,(H,18,20)(H,19,21,23)
InChIKey
QJYADVFUVMKMOE-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(cc1)Oc1ccccc1)CC1SC(=NC1=O)S
Isomeric Smiles
N1=C(SC(C1=O)CC(=O)Nc1ccc(Oc2ccccc2)cc1)S
Calculated Properties
JChem
Acid pKa
5.8989987
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.331252
LogD (pH = 7.4)
2.4647782
Log P
3.4647923
Molar Refractivity
97.0357
Polarizability
37.320683
Polar Surface Area
67.76
Rotatable Bonds
5
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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