Molecule

ID:10922

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₃S
Molecular Mass
264.30028
Exact Mass
264.05686325
Charge
0
InChI
InChI=1S/C12H12N2O3S/c15-10(16)6-9-11(17)14(12(18)13-9)7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,18)(H,15,16)
InChIKey
AMROWGDRHJNHAR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1NC(=S)N(C1=O)Cc1ccccc1
Isomeric Smiles
C1(NC(=S)N(C1=O)Cc1ccccc1)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.3467064
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.13383134
LogD (pH = 7.4)
-1.613835
Log P
1.3147507
Molar Refractivity
69.0756
Polarizability
26.960814
Polar Surface Area
69.64
Rotatable Bonds
4
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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