Molecule
ID:119684
General Information
Molecular Formula
C₉H₁₃NO₄S
Molecular Mass
231.26882
Exact Mass
231.0565289
Charge
0
InChI
InChI=1S/C9H13NO4S/c1-13-8(11)5-3-4-7(10-6-15)9(12)14-2/h7H,3-5H2,1-2H3
InChIKey
DKVGRKDZZLRZCL-UHFFFAOYSA-N
Canonic Smiles
S=C=NC(C(=O)OC)CCCC(=O)OC
Isomeric Smiles
C(=NC(C(=O)OC)CCCC(=O)OC)=S
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.4996036
LogD (pH = 7.4)
1.4996036
Log P
1.4996036
Molar Refractivity
56.8372
Polarizability
22.774433
Polar Surface Area
64.96
Rotatable Bonds
8
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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