Molecule

ID:1941

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₅
Molecular Mass
211.17146
Exact Mass
211.04807239
Charge
0
InChI
InChI=1S/C9H9NO5/c1-14-5-2-3-6-7(4-5)15-9(12)8(11)10(6)13/h2-4,9,12-13H,1H3/t9-/m1/s1
InChIKey
GDNZNIJPBQATCZ-SECBINFHSA-N
Canonic Smiles
COc1ccc2c(c1)O[C@H](C(=O)N2O)O
Isomeric Smiles
O[C@H]1C(=O)N(c2c(O1)cc(cc2)OC)O
Calculated Properties
JChem
Acid pKa
7.8477798
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.056526095
LogD (pH = 7.4)
-0.18644927
Log P
-0.054588735
Molar Refractivity
48.4705
Polarizability
19.060913
Polar Surface Area
79.23
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.13
LOG S
-0.93
Solubility (Water)
2.46e+01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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