Molecule

ID:3192

General Information
Structure
Molecular Formula
C₆H₉NO₆
Molecular Mass
191.13876
Exact Mass
191.04298701
Charge
0
InChI
InChI=1S/C6H9NO6/c7-3(6(11)12)1-5(10)13-2-4(8)9/h3H,1-2,7H2,(H,8,9)(H,11,12)/t3-/m0/s1
InChIKey
VYJCBTPDYBSANG-VKHMYHEASA-N
Canonic Smiles
O=C(C[C@@H](C(=O)O)N)OCC(=O)O
Isomeric Smiles
N[C@@H](CC(=O)OCC(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
1.5123131
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-5.8676286
LogD (pH = 7.4)
-7.264181
Log P
-3.9683058
Molar Refractivity
37.3864
Polarizability
15.468489
Polar Surface Area
126.92
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-3.42
LOG S
-0.96
Solubility (Water)
2.09e+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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