Molecule
ID:87379
General Information
Molecular Formula
C₉H₁₂N₂O₂S
Molecular Mass
212.26878
Exact Mass
212.06194863
Charge
0
InChI
InChI=1S/C9H12N2O2S/c12-8(13)7-6-10-9(14-7)11-4-2-1-3-5-11/h6H,1-5H2,(H,12,13)
InChIKey
JIYHGZWZWANYAV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cnc(s1)N1CCCCC1
Isomeric Smiles
N1(c2ncc(s2)C(=O)O)CCCCC1
Calculated Properties
JChem
Acid pKa
4.043205
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.59470946
LogD (pH = 7.4)
-1.0702293
Log P
2.0647209
Molar Refractivity
54.3506
Polarizability
20.16234
Polar Surface Area
53.43
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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