Molecule

ID:3977

General Information
Structure
Molecular Formula
C₁₀H₁₄N₂O₅
Molecular Mass
242.22856
Exact Mass
242.09027156
Charge
0
InChI
InChI=1S/C10H14N2O5/c11-5-1-2-12(7(14)3-5)10-9(16)8(15)6(4-13)17-10/h1-3,6,8-10,13,15-16H,4,11H2/t6-,8-,9+,10+/m0/s1
InChIKey
OGADSZTVCUXSOK-BEYHFKMWSA-N
Canonic Smiles
OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)n1ccc(cc1=O)N
Isomeric Smiles
Nc1cc(=O)n(cc1)[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
12.554954
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-2.5793679
LogD (pH = 7.4)
-2.5792878
Log P
-2.5792837
Molar Refractivity
58.1914
Polarizability
22.28115
Polar Surface Area
116.25
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.08
LOG S
-0.07
Solubility (Water)
2.08e+02 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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