Molecule

ID:5142

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₃O₅
Molecular Mass
277.23284
Exact Mass
277.06987047
Charge
0
InChI
InChI=1S/C12H11N3O5/c16-11(17)6-2-5-10-13-12(14-20-10)8-3-1-4-9(7-8)15(18)19/h1,3-4,7H,2,5-6H2,(H,16,17)
InChIKey
LQQYZJRCWBRIMW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCc1onc(n1)c1cccc(c1)[N+](=O)[O-]
Isomeric Smiles
c1cc(cc(c1)c1nc(CCCC(=O)O)on1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
4.05528
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
1.0739113
LogD (pH = 7.4)
-0.6189171
Log P
2.5308652
Molar Refractivity
79.3449
Polarizability
25.602612
Polar Surface Area
122.04
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.93
LOG S
-3.14
Solubility (Water)
1.99e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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