Molecule

ID:128674

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₃O₄
Molecular Mass
261.23344
Exact Mass
261.07495585
Charge
0
InChI
InChI=1S/C12H11N3O4/c16-12-11(14-17)8-5-9(15(18)19)6-3-1-2-4-7(6)10(8)13-12/h5,17H,1-4H2,(H,13,14,16)
InChIKey
SCDBMLHUXJBJSS-UHFFFAOYSA-N
Canonic Smiles
O/N=C/1\C(=O)Nc2c1cc([N+](=O)[O-])c1c2CCCC1
Isomeric Smiles
O=C1Nc2c3c(CCCC3)c([N+](=O)[O-])cc2/C/1=N/O
Calculated Properties
JChem
Acid pKa
5.4117384
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.0080943
LogD (pH = 7.4)
0.5096252
Log P
2.3532617
Molar Refractivity
69.1036
Polarizability
24.35061
Polar Surface Area
107.51
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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