Molecule

ID:3244

General Information
Structure
MolImage
Molecular Formula
C₉H₁₆N₂O₅
Molecular Mass
232.23374
Exact Mass
232.10592162
Charge
0
InChI
InChI=1S/C9H16N2O5/c10-5-1-2-6(9(15)16)11-7(12)3-4-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/t6-/m1/s1
InChIKey
VWXQFHJBQHTHMK-ZCFIWIBFSA-N
Canonic Smiles
NCCC[C@H](C(=O)O)NC(=O)CCC(=O)O
Isomeric Smiles
NCCC[C@@H](NC(=O)CCC(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3188365
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-5.200376
LogD (pH = 7.4)
-6.8827434
Log P
-4.065901
Molar Refractivity
53.5456
Polarizability
21.264698
Polar Surface Area
129.72
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-3.37
LOG S
-1.08
Solubility (Water)
1.93e+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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