Molecule

ID:33758

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₃O₅
Molecular Mass
265.22214
Exact Mass
265.06987047
Charge
0
InChI
InChI=1S/C11H11N3O5/c1-6-10(14(17)18)7(2)13(12-6)5-8-3-4-9(19-8)11(15)16/h3-4H,5H2,1-2H3,(H,15,16)
InChIKey
WWNBPKPNFYJWDG-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c(C)nn(c1C)Cc1ccc(o1)C(=O)O
Isomeric Smiles
c1(c(n(nc1C)Cc1oc(C(=O)O)cc1)C)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
3.1544695
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.3001518
LogD (pH = 7.4)
-2.421251
Log P
0.8297396
Molar Refractivity
76.1645
Polarizability
23.33929
Polar Surface Area
114.08
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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