Molecule
ID:119196
General Information
Molecular Formula
C₉H₁₀N₂O₅
Molecular Mass
226.1861
Exact Mass
226.05897143
Charge
0
InChI
InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m1/s1
InChIKey
FBTSQILOGYXGMD-ZCFIWIBFSA-N
Canonic Smiles
OC(=O)[C@@H](Cc1ccc(c(c1)[N+](=O)[O-])O)N
Isomeric Smiles
[N+](=O)(c1c(ccc(c1)C[C@H](C(=O)O)N)O)[O-]
Calculated Properties
JChem
Acid pKa
0.95839024
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-1.6069049
LogD (pH = 7.4)
-2.6061292
Log P
-1.550771
Molar Refractivity
54.4219
Polarizability
20.514719
Polar Surface Area
129.37
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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