Molecule
ID:118818
General Information
Molecular Formula
C₉H₁₀N₂O₄
Molecular Mass
210.1867
Exact Mass
210.06405681
Charge
0
InChI
InChI=1S/C9H10N2O4/c1-2-15-9(12)6-3-4-8(11(13)14)7(10)5-6/h3-5H,2,10H2,1H3
InChIKey
ANNPFRZKDGTZHX-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1ccc(c(c1)N)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1c(cc(C(=O)OCC)cc1)N)[O-]
Calculated Properties
JChem
Acid pKa
15.196733
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.094589
LogD (pH = 7.4)
2.094589
Log P
2.094589
Molar Refractivity
54.857
Polarizability
19.693808
Polar Surface Area
98.14
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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