Molecule

ID:2615

General Information
Structure
MolImage
Molecular Formula
C₄H₉NO₃
Molecular Mass
119.11916
Exact Mass
119.05824315
Charge
0
InChI
InChI=1S/C4H9NO3/c5-1-3(2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m1/s1
InChIKey
UHLNJPIGFDWGTP-GSVOUGTGSA-N
Canonic Smiles
NC[C@@H](C(=O)O)CO
Isomeric Smiles
NC[C@H](CO)C(=O)O
Calculated Properties
JChem
Acid pKa
3.7465394
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-3.9170408
LogD (pH = 7.4)
-3.9119716
Log P
-3.9113932
Molar Refractivity
27.052
Polarizability
10.868561
Polar Surface Area
83.55
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-3.42
LOG S
0.59
Solubility (Water)
4.65e+02 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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