Molecule

ID:40468

General Information
Structure
Molecular Formula
C₇H₉NO₄
Molecular Mass
171.15066
Exact Mass
171.05315777
Charge
0
InChI
InChI=1S/C7H9NO4/c1-7(2)11-5(9)4(3-8)6(10)12-7/h3H,8H2,1-2H3
InChIKey
NBFFWEHAIAWVHY-UHFFFAOYSA-N
Canonic Smiles
NC=C1C(=O)OC(OC1=O)(C)C
Isomeric Smiles
C1(=CN)C(=O)OC(OC1=O)(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.06713767
LogD (pH = 7.4)
0.067222305
Log P
0.067223385
Molar Refractivity
39.2437
Polarizability
15.462093
Polar Surface Area
78.62
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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