Molecule

ID:67297

General Information
Structure
MolImage
Molecular Formula
C₄H₉NO₃
Molecular Mass
119.11916
Exact Mass
119.05824315
Charge
0
InChI
InChI=1S/C4H9NO3/c5-2-1-3(6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1
InChIKey
IVUOMFWNDGNLBJ-VKHMYHEASA-N
Canonic Smiles
NCC[C@@H](C(=O)O)O
Isomeric Smiles
C(=O)([C@H](CCN)O)O
Calculated Properties
JChem
Acid pKa
3.682898
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-3.8336527
LogD (pH = 7.4)
-3.8297465
Log P
-3.828955
Molar Refractivity
26.9064
Polarizability
10.868561
Polar Surface Area
83.55
Rotatable Bonds
3
Lipinski's Rule of Five
true
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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