Molecule

ID:104579

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₃O₄
Molecular Mass
249.22274
Exact Mass
249.07495585
Charge
0
InChI
InChI=1S/C11H11N3O4/c15-10-6-5-9(13-10)11(16)12-7-1-3-8(4-2-7)14(17)18/h1-4,9H,5-6H2,(H,12,16)(H,13,15)/t9-/m0/s1
InChIKey
HGNBEWLBSCSJGV-VIFPVBQESA-N
Canonic Smiles
O=C1CC[C@H](N1)C(=O)Nc1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
[O-][N+](=O)c1ccc(NC(=O)[C@@H]2CCC(=O)N2)cc1
Calculated Properties
JChem
Acid pKa
10.400577
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.4846115
LogD (pH = 7.4)
0.4842322
Log P
0.4846164
Molar Refractivity
63.6898
Polarizability
23.19939
Polar Surface Area
104.02
Rotatable Bonds
3
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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