Molecule

ID:29721

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₂O₃
Molecular Mass
154.12344
Exact Mass
154.03784206
Charge
0
InChI
InChI=1S/C6H6N2O3/c1-11-6-5(8(9)10)3-2-4-7-6/h2-4H,1H3
InChIKey
WZNQCVOSOCGWJG-UHFFFAOYSA-N
Canonic Smiles
COc1ncccc1[N+](=O)[O-]
Isomeric Smiles
c1cnc(c(c1)[N+](=O)[O-])OC
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.1323438
LogD (pH = 7.4)
1.1323439
Log P
1.1323439
Molar Refractivity
36.9983
Polarizability
13.922726
Polar Surface Area
65.26
Rotatable Bonds
2
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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