Molecule

ID:32499

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO₃
Molecular Mass
167.16196
Exact Mass
167.05824315
Charge
0
InChI
InChI=1S/C8H9NO3/c1-11-7-4-3-6(5-10)9-8(7)12-2/h3-5H,1-2H3
InChIKey
FIRAPCOCRVQDEQ-UHFFFAOYSA-N
Canonic Smiles
COc1nc(C=O)ccc1OC
Isomeric Smiles
c1(c(nc(cc1)C=O)OC)OC
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.4217159
LogD (pH = 7.4)
1.4217336
Log P
1.4217339
Molar Refractivity
43.3398
Polarizability
16.415081
Polar Surface Area
48.42
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
No Data Available
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Molecule Details
References
Bioactivity
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