Molecule

ID:102788

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃O₇
Molecular Mass
285.21024
Exact Mass
285.05969971
Charge
0
InChI
InChI=1S/C10H11N3O7/c1-5(14)9(10(15)16)11-7-3-2-6(12(17)18)4-8(7)13(19)20/h2-5,9,11,14H,1H3,(H,15,16)/t5?,9-/m0/s1
InChIKey
PWOCOTZWYFGDMO-YQFNKJDISA-N
Canonic Smiles
CC([C@@H](C(=O)O)Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])O
Isomeric Smiles
CC(O)[C@H](Nc1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-])C(=O)O
Calculated Properties
JChem
Acid pKa
2.5484304
H Acceptors
8
H Donor
3
LogD (pH = 5.5)
-1.4578007
LogD (pH = 7.4)
-2.117214
Log P
1.3924049
Molar Refractivity
67.4422
Polarizability
24.064854
Polar Surface Area
161.2
Rotatable Bonds
6
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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