Molecule

ID:483710

General Information
Structure
Molecular Formula
C₉H₁₀N₂O₂S
Molecular Mass
210.2529
Exact Mass
210.04629857
Charge
0
InChI
InChI=1S/C9H10N2O2S/c1-13-4-3-11-6-10-7-2-5-14-8(7)9(11)12/h2,5-6H,3-4H2,1H3
InChIKey
QPZYIDMOYKPSAL-UHFFFAOYSA-N
Canonic Smiles
COCCn1cnc2c(c1=O)scc2
Isomeric Smiles
c12c(=O)n(cnc1ccs2)CCOC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.8140073
LogD (pH = 7.4)
0.81431973
Log P
0.8143237
Molar Refractivity
55.7295
Polarizability
19.955107
Polar Surface Area
41.9
Rotatable Bonds
3
Lipinski's Rule of Five
true
Provided by Chembridge
H Acceptors
3
H Donor
0
Log P
0.4
LOG S
-1.07
Polar Surface Area
44.12
Rotatable Bonds
3
Data Source
Names and Identifiers
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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