Molecule

ID:23592

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO₃
Molecular Mass
167.16196
Exact Mass
167.05824315
Charge
0
InChI
InChI=1S/C8H9NO3/c1-12-7-4-2-3-6(5-9-11)8(7)10/h2-5,10-11H,1H3/b9-5+
InChIKey
GJDGYWVSQUBDDP-WEVVVXLNSA-N
Canonic Smiles
O/N=C/c1cccc(c1O)OC
Isomeric Smiles
c1(c(/C=N/O)cccc1OC)O
Calculated Properties
JChem
Acid pKa
7.15181
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.2243847
LogD (pH = 7.4)
0.79438233
Log P
1.2339914
Molar Refractivity
44.9078
Polarizability
16.728476
Polar Surface Area
62.05
Rotatable Bonds
2
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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