Molecule

ID:40929

General Information
Structure
Molecular Formula
C₉H₁₁NOS
Molecular Mass
181.25474
Exact Mass
181.05613498
Charge
0
InChI
InChI=1S/C9H11NOS/c11-7-8-3-4-9(12-8)10-5-1-2-6-10/h3-4,7H,1-2,5-6H2
InChIKey
RWIPJWADUBFTGN-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(s1)N1CCCC1
Isomeric Smiles
c1(sc(cc1)C=O)N1CCCC1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.278467
LogD (pH = 7.4)
2.278467
Log P
2.278467
Molar Refractivity
50.6614
Polarizability
18.673573
Polar Surface Area
20.31
Rotatable Bonds
2
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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