Molecule

ID:3904

General Information
Structure
MolImage
Molecular Formula
C₆H₁₁NO₃
Molecular Mass
145.15644
Exact Mass
145.07389322
Charge
0
InChI
InChI=1S/C6H11NO3/c1-4(8)2-3-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/t5-/m1/s1
InChIKey
KSIJECNNZVKMJG-RXMQYKEDSA-N
Canonic Smiles
CC(=O)CC[C@H](C(=O)O)N
Isomeric Smiles
CC(=O)CC[C@@H](N)C(=O)O
Calculated Properties
JChem
Acid pKa
2.2497318
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.8641107
LogD (pH = 7.4)
-2.8716745
Log P
-2.8641884
Molar Refractivity
34.8388
Polarizability
13.966616
Polar Surface Area
80.39
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.55
LOG S
-0.2
Solubility (Water)
9.16e+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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