Molecule

ID:3282

General Information
Structure
Molecular Formula
C₁₀H₂₀N₂O₄
Molecular Mass
232.2768
Exact Mass
232.14230713
Charge
0
InChI
InChI=1S/C10H20N2O4/c1-7(11)8(12-10(15)16)5-3-2-4-6-9(13)14/h7-8,12H,2-6,11H2,1H3,(H,13,14)(H,15,16)/t7-,8+/m0/s1
InChIKey
OQNJZSIPDMTUAJ-JGVFFNPUSA-N
Canonic Smiles
OC(=O)CCCCC[C@H]([C@@H](N)C)NC(=O)O
Isomeric Smiles
C[C@H](N)[C@@H](CCCCCC(=O)O)NC(=O)O
Calculated Properties
JChem
Acid pKa
3.714568
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-2.548329
LogD (pH = 7.4)
-4.327289
Log P
-1.7933116
Molar Refractivity
57.5979
Polarizability
22.929068
Polar Surface Area
112.65
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.54
LOG S
-1.84
Solubility (Water)
3.33e+00 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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