Molecule

ID:5183

General Information
Structure
Molecular Formula
C₁₅H₁₀N₂O₄S
Molecular Mass
314.3159
Exact Mass
314.03612781
Charge
0
InChI
InChI=1S/C15H10N2O4S/c16-15-17-13(18)12(22-15)7-10-5-6-11(21-10)8-1-3-9(4-2-8)14(19)20/h1-7H,(H,19,20)(H2,16,17,18)/b12-7-
InChIKey
JLRKRQCTYQGDKJ-GHXNOFRVSA-N
Canonic Smiles
N=C1NC(=O)/C(=C/c2ccc(o2)c2ccc(cc2)C(=O)O)/S1
Isomeric Smiles
O=C(O)c1ccc(cc1)c1oc(cc1)/C=C/1\SC(=N)NC1=O
Calculated Properties
JChem
Acid pKa
3.9029155
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.5432335
LogD (pH = 7.4)
-1.065358
Log P
2.1476765
Molar Refractivity
93.3538
Polarizability
31.987598
Polar Surface Area
103.39
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.27
LOG S
-3.59
Solubility (Water)
8.08e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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