Molecule

ID:61891

General Information
Structure
Molecular Formula
C₁₁H₁₂N₂O₅
Molecular Mass
252.22338
Exact Mass
252.07462149
Charge
0
InChI
InChI=1S/C11H12N2O5/c1-2-17-11(14)10-6-12-8-5-7(13(15)16)3-4-9(8)18-10/h3-5,10,12H,2,6H2,1H3
InChIKey
YKLKADMWGXJPCX-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1CNc2c(O1)ccc(c2)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc2NCC(Oc2cc1)C(=O)OCC)[O-]
Calculated Properties
JChem
Acid pKa
16.024595
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.2489142
LogD (pH = 7.4)
1.2494467
Log P
1.2494535
Molar Refractivity
63.4183
Polarizability
23.390942
Polar Surface Area
93.38
Rotatable Bonds
4
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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