Molecule

ID:10314

General Information
Structure
MolImage
Molecular Formula
C₆H₁₃NO₃
Molecular Mass
147.17232
Exact Mass
147.08954328
Charge
0
InChI
InChI=1S/C6H13NO3/c1-3(4(2)8)5(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)
InChIKey
OSCCDBFHNMXNME-UHFFFAOYSA-N
Canonic Smiles
CC(C(C(C(=O)O)N)C)O
Isomeric Smiles
CC(C(C(C(=O)O)N)C)O
Calculated Properties
JChem
Acid pKa
2.4603202
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-2.9314756
LogD (pH = 7.4)
-2.9373093
Log P
-2.9314218
Molar Refractivity
35.7416
Polarizability
14.5027485
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
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References
Bioactivity
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