Molecule

ID:3354

General Information
Structure
MolImage
Molecular Formula
C₄H₉NO₃
Molecular Mass
119.11916
Exact Mass
119.05824315
Charge
0
InChI
InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m1/s1
InChIKey
AYFVYJQAPQTCCC-PWNYCUMCSA-N
Canonic Smiles
C[C@H]([C@H](C(=O)O)N)O
Isomeric Smiles
C[C@@H](O)[C@@H](N)C(=O)O
Calculated Properties
JChem
Acid pKa
2.207432
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-3.4708102
LogD (pH = 7.4)
-3.4806278
Log P
-3.4709635
Molar Refractivity
26.4598
Polarizability
10.868561
Polar Surface Area
83.55
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-3.01
LOG S
0.6
Solubility (Water)
4.77e+02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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