Molecule

ID:34320

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO₃
Molecular Mass
167.16196
Exact Mass
167.05824315
Charge
0
InChI
InChI=1S/C8H9NO3/c1-5(9-12)7-3-2-6(10)4-8(7)11/h2-4,10-12H,1H3/b9-5+
InChIKey
FQPRUMXSHZSJGM-WEVVVXLNSA-N
Canonic Smiles
O/N=C(/c1ccc(cc1O)O)\C
Isomeric Smiles
c1(ccc(c(c1)O)/C(=N/O)/C)O
Calculated Properties
JChem
Acid pKa
7.7826295
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.9309413
LogD (pH = 7.4)
0.78298056
Log P
0.9332425
Molar Refractivity
44.2443
Polarizability
16.656725
Polar Surface Area
73.05
Rotatable Bonds
1
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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