Molecule

ID:76436

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO₃
Molecular Mass
167.16196
Exact Mass
167.05824315
Charge
0
InChI
InChI=1S/C8H9NO3/c1-5-3-7(9(11)12)4-6(2)8(5)10/h3-4,10H,1-2H3
InChIKey
FNORUNUDZNWQFF-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(C)c(c(c1)C)O
Isomeric Smiles
Oc1c(cc(cc1C)[N+](=O)[O-])C
Calculated Properties
JChem
Acid pKa
7.8521285
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.6345937
LogD (pH = 7.4)
2.5061707
Log P
2.6365075
Molar Refractivity
44.4418
Polarizability
16.363523
Polar Surface Area
63.37
Rotatable Bonds
1
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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