Molecule

ID:113226

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₁NO₃S₂
Molecular Mass
341.40414
Exact Mass
341.01803522
Charge
0
InChI
InChI=1S/C17H11NO3S2/c19-15-14(9-11-5-2-1-3-6-11)23-17(22)18(15)13-8-4-7-12(10-13)16(20)21/h1-10H,(H,20,21)/b14-9-
InChIKey
ZXNFVGYFPHSNJJ-ZROIWOOFSA-N
Canonic Smiles
S=C1S/C(=C\c2ccccc2)/C(=O)N1c1cccc(c1)C(=O)O
Isomeric Smiles
N1(C(=S)S/C(=C\c2ccccc2)/C1=O)c1cc(C(=O)O)ccc1
Calculated Properties
JChem
Acid pKa
3.896725
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.6701937
LogD (pH = 7.4)
1.0637658
Log P
4.279046
Molar Refractivity
96.1424
Polarizability
36.458942
Polar Surface Area
57.61
Rotatable Bonds
3
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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