Molecule

ID:67987

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₂O₃
Molecular Mass
154.12344
Exact Mass
154.03784206
Charge
0
InChI
InChI=1S/C6H6N2O3/c1-4-2-3-7-6(9)5(4)8(10)11/h2-3H,1H3,(H,7,9)
InChIKey
HZCWTTHQRMHIIE-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c(C)ccnc1O
Isomeric Smiles
c1(c(c(ccn1)C)[N+](=O)[O-])O
Calculated Properties
JChem
Acid pKa
8.737065
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.4996237
LogD (pH = 7.4)
1.4806656
Log P
1.4998711
Molar Refractivity
37.5572
Polarizability
13.786487
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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