Molecule

ID:2590

General Information
Structure
MolImage
Molecular Formula
C₁₀H₂₀N₂O₄
Molecular Mass
232.2768
Exact Mass
232.14230713
Charge
0
InChI
InChI=1S/C10H20N2O4/c11-4-3-7(5-10(15)16)8(6-12)1-2-9(13)14/h7-8H,1-6,11-12H2,(H,13,14)(H,15,16)/t7-,8+/m0/s1
InChIKey
QMRGRIXXWLVLTR-JGVFFNPUSA-N
Canonic Smiles
NCC[C@H]([C@H](CCC(=O)O)CN)CC(=O)O
Isomeric Smiles
NCC[C@@H](CC(=O)O)[C@@H](CN)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.9175618
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-5.626682
LogD (pH = 7.4)
-5.581982
Log P
-5.5821357
Molar Refractivity
58.1336
Polarizability
23.2974
Polar Surface Area
126.64
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-4.05
LOG S
-1.86
Solubility (Water)
3.23e+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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