Molecule

ID:2771

General Information
Structure
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Molecular Formula
C₉H₁₂N₂O₅
Molecular Mass
228.20198
Exact Mass
228.07462149
Charge
0
InChI
InChI=1S/C9H12N2O5/c12-4-5-6(13)7(14)8(16-5)11-3-1-2-10-9(11)15/h1-3,5-8,12-14H,4H2/t5-,6-,7-,8-/m1/s1
InChIKey
RPQZTTQVRYEKCR-WCTZXXKLSA-N
Canonic Smiles
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cccnc1=O
Isomeric Smiles
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cccnc1=O
Calculated Properties
JChem
LogD (pH = 7.4)
-2.21
LogD (pH = 5.5)
-2.21
Log P
-2.21
Rotatable Bonds
2
H Donor
3
H Acceptors
6
Lipinski's Rule of Five
true
Acid pKa
12.55
Polar Surface Area
102.59
Polarizability
20.84
Molar Refractivity
51.68
LOG S
-0.16
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
No Data Available
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Molecule Details
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References
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Bioactivity
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