Molecule

ID:2300

General Information
Structure
MolImage
Molecular Formula
C₆H₁₁NO₃
Molecular Mass
145.15644
Exact Mass
145.07389322
Charge
0
InChI
InChI=1S/C6H11NO3/c7-5(6(9)10)3-1-2-4-8/h4-5H,1-3,7H2,(H,9,10)/t5-/m0/s1
InChIKey
GFXYTQPNNXGICT-YFKPBYRVSA-N
Canonic Smiles
O=CCCC[C@@H](C(=O)O)N
Isomeric Smiles
N[C@@H](CCCC=O)C(=O)O
Calculated Properties
JChem
Acid pKa
2.2499304
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.9081368
LogD (pH = 7.4)
-2.9127147
Log P
-2.9081306
Molar Refractivity
34.9633
Polarizability
13.966616
Polar Surface Area
80.39
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.2
LOG S
-0.47
Solubility (Water)
4.94e+01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
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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