Molecule

ID:2968

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₄
Molecular Mass
212.20258
Exact Mass
212.07970687
Charge
0
InChI
InChI=1S/C9H12N2O4/c1-5-6(12)4-8(15-5)11-3-2-7(13)10-9(11)14/h2-3,5-6,8,12H,4H2,1H3,(H,10,13,14)/t5-,6+,8+/m1/s1
InChIKey
FDCFKLBIAIKUKB-CHKWXVPMSA-N
Canonic Smiles
O[C@H]1C[C@H](O[C@@H]1C)n1ccc(=O)[nH]c1=O
Isomeric Smiles
C[C@H]1O[C@@H](C[C@@H]1O)n1ccc(=O)[nH]c1=O
Calculated Properties
JChem
Acid pKa
9.705743
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.46772084
LogD (pH = 7.4)
-0.46981236
Log P
-0.4676941
Molar Refractivity
49.5112
Polarizability
19.492252
Polar Surface Area
78.87
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.92
LOG S
-0.36
Solubility (Water)
9.36e+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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