Molecule

ID:70507

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₂O₃
Molecular Mass
154.12344
Exact Mass
154.03784206
Charge
0
InChI
InChI=1S/C6H6N2O3/c1-4-2-7-5(6(9)10)3-8(4)11/h2-3H,1H3,(H,9,10)
InChIKey
DJQOOSBJCLSSEY-UHFFFAOYSA-N
Canonic Smiles
[O-][n+]1cc(ncc1C)C(=O)O
Isomeric Smiles
c1(cnc(c[n+]1[O-])C(=O)O)C
Calculated Properties
Provided by Enamine
CLogP
-0.17
H Donor
1
Polar Surface Area
77.13
Rotatable Bonds
1
JChem
Polar Surface Area
77.13
H Donor
1
H Acceptors
4
Rotatable Bonds
1
Lipinski's Rule of Five
true
Log P
-2.89
LogD (pH = 5.5)
-4.07
LogD (pH = 7.4)
-4.98
Acid pKa
0.31
Molar Refractivity
36.78
Polarizability
13.17
LOG S
0.17
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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