Molecule

ID:120251

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₂O₅
Molecular Mass
186.12224
Exact Mass
186.0276713
Charge
0
InChI
InChI=1S/C6H6N2O5/c1-7-4(11)5(12)8(6(7)13)2-3(9)10/h2H2,1H3,(H,9,10)
InChIKey
DBEMFGLKJCRBRS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CN1C(=O)N(C(=O)C1=O)C
Isomeric Smiles
N1(C(=O)N(C(=O)C1=O)C)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.1928513
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-3.5623472
LogD (pH = 7.4)
-4.7250338
Log P
-1.278342
Molar Refractivity
37.3036
Polarizability
14.47396
Polar Surface Area
94.99
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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