Molecule

ID:40896

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₃S
Molecular Mass
264.30028
Exact Mass
264.05686325
Charge
0
InChI
InChI=1S/C12H12N2O3S/c1-16-12(15)11-10(4-5-18-11)17-9-3-2-7(13)6-8(9)14/h2-6H,13-14H2,1H3
InChIKey
BHYJCDZZCPONPJ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1sccc1Oc1ccc(cc1N)N
Isomeric Smiles
c1(c(Oc2c(cc(N)cc2)N)ccs1)C(=O)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.6858741
LogD (pH = 7.4)
1.7314264
Log P
1.7320395
Molar Refractivity
70.6148
Polarizability
26.07955
Polar Surface Area
87.57
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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