Molecule

ID:65875

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉NO₄
Molecular Mass
207.18276
Exact Mass
207.05315777
Charge
0
InChI
InChI=1S/C10H9NO4/c1-2-14-10(13)9-8(12)6-3-4-11-5-7(6)15-9/h3-5,12H,2H2,1H3
InChIKey
MQXHCQIAEQWPOC-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1oc2c(c1O)ccnc2
Isomeric Smiles
c1c2c(ccn1)c(c(o2)C(=O)OCC)O
Calculated Properties
JChem
Acid pKa
7.3232083
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.5339463
LogD (pH = 7.4)
1.214691
Log P
1.5414175
Molar Refractivity
51.3745
Polarizability
20.723124
Polar Surface Area
72.56
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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