Molecule

ID:33643

General Information
Structure
Molecular Formula
C₆H₇N₃O₄
Molecular Mass
185.13748
Exact Mass
185.04365572
Charge
0
InChI
InChI=1S/C6H7N3O4/c10-6(11)2-4-8-3-1-5(7-8)9(12)13/h1,3H,2,4H2,(H,10,11)
InChIKey
AFWPVKFJLIAARM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCn1ccc(n1)[N+](=O)[O-]
Isomeric Smiles
c1(nn(cc1)CCC(=O)O)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
2.9962504
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.815452
LogD (pH = 7.4)
-2.8244922
Log P
0.65054363
Molar Refractivity
53.3836
Polarizability
15.335143
Polar Surface Area
100.94
Rotatable Bonds
4
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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