Molecule

ID:52681

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO₄
Molecular Mass
183.16136
Exact Mass
183.05315777
Charge
0
InChI
InChI=1S/C8H9NO4/c1-12-7-6(8(11)13-2)5(10)3-4-9-7/h3-4H,1-2H3,(H,9,10)
InChIKey
ULLSDTCWMVMWGT-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1c(O)ccnc1OC
Isomeric Smiles
c1cnc(c(c1O)C(=O)OC)OC
Calculated Properties
JChem
Acid pKa
11.148179
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.5422597
LogD (pH = 7.4)
1.5421948
Log P
1.5422713
Molar Refractivity
44.684
Polarizability
17.080584
Polar Surface Area
68.65
Rotatable Bonds
3
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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