Molecule

ID:89921

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)6(9)7-3-4/h2-3H,1H3,(H,7,9)
InChIKey
QAINEQVHSHARMD-UHFFFAOYSA-N
Canonic Smiles
Cc1cnc(c(c1)[N+](=O)[O-])O
Isomeric Smiles
n1c(c(cc(c1)C)[N+](=O)[O-])O
Calculated Properties
JChem
Acid pKa
9.040232
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.499748
LogD (pH = 7.4)
1.4901978
Log P
1.4998711
Molar Refractivity
37.5572
Polarizability
13.786222
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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