Molecule

ID:16442

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄N₂O₃S
Molecular Mass
290.33756
Exact Mass
290.07251332
Charge
0
InChI
InChI=1S/C14H14N2O3S/c1-8-2-3-9-10(7-15)14(20-11(9)6-8)16-12(17)4-5-13(18)19/h4-5,8H,2-3,6H2,1H3,(H,16,17)(H,18,19)/b5-4+
InChIKey
MSOUYIUVVDCPNH-SNAWJCMRSA-N
Canonic Smiles
N#Cc1c(NC(=O)/C=C/C(=O)O)sc2c1CCC(C2)C
Isomeric Smiles
c12c(sc(c1C#N)NC(=O)/C=C/C(=O)O)CC(CC2)C
Calculated Properties
JChem
Acid pKa
2.7751396
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.4052134
LogD (pH = 7.4)
-0.42853206
Log P
3.0676343
Molar Refractivity
76.8405
Polarizability
28.064749
Polar Surface Area
90.19
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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