Molecule

ID:67864

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₂O₃
Molecular Mass
154.12344
Exact Mass
154.03784206
Charge
0
InChI
InChI=1S/C6H6N2O3/c1-4-2-5(8(10)11)3-7-6(4)9/h2-3H,1H3,(H,7,9)
InChIKey
FPTYZBDNBMVYCL-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cnc(c(c1)C)O
Isomeric Smiles
c1(c(cc(cn1)[N+](=O)[O-])C)O
Calculated Properties
JChem
Acid pKa
9.432672
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.4998211
LogD (pH = 7.4)
1.495914
Log P
1.4998711
Molar Refractivity
37.5572
Polarizability
13.784713
Polar Surface Area
76.26
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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