Molecule

ID:63679

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₄
Molecular Mass
195.17206
Exact Mass
195.05315777
Charge
0
InChI
InChI=1S/C9H9NO4/c1-13-8(11)6-3-7(5-10-4-6)9(12)14-2/h3-5H,1-2H3
InChIKey
HDTNLHHNQYBOHJ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cncc(c1)C(=O)OC
Isomeric Smiles
c1(cncc(c1)C(=O)OC)C(=O)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.76249623
LogD (pH = 7.4)
0.7625269
Log P
0.76252735
Molar Refractivity
47.9517
Polarizability
18.363968
Polar Surface Area
65.49
Rotatable Bonds
4
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
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Molecule Details
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References
Bioactivity
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