Molecule

ID:44748

General Information
Structure
Molecular Formula
C₁₂H₁₂N₂O₂S
Molecular Mass
248.30088
Exact Mass
248.06194863
Charge
0
InChI
InChI=1S/C12H12N2O2S/c1-16-12(15)10-9(13)7-4-5-8(6-2-3-6)14-11(7)17-10/h4-6H,2-3,13H2,1H3
InChIKey
BUZITZFAAWUPQT-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1sc2c(c1N)ccc(n2)C1CC1
Isomeric Smiles
c1(sc2c(c1N)ccc(n2)C1CC1)C(=O)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.8671966
LogD (pH = 7.4)
2.8672168
Log P
2.867217
Molar Refractivity
65.6943
Polarizability
25.240091
Polar Surface Area
65.21
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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