Molecule

ID:63271

General Information
Structure
Molecular Formula
C₅H₉NO₂
Molecular Mass
115.13046
Exact Mass
115.06332853
Charge
0
InChI
InChI=1S/C5H9NO2/c6-4-1-3(2-4)5(7)8/h3-4H,1-2,6H2,(H,7,8)/t3-,4-
InChIKey
YRGRLZXBOJQQDP-JPYJGEKTSA-N
Canonic Smiles
N[C@@H]1C[C@H](C1)C(=O)O
Isomeric Smiles
C(=O)([C@@H]1C[C@H](C1)N)O
Calculated Properties
JChem
Acid pKa
4.2333984
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.7740116
LogD (pH = 7.4)
-2.7559044
Log P
-2.7559273
Molar Refractivity
27.9709
Polarizability
11.294152
Polar Surface Area
63.32
Rotatable Bonds
1
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
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Molecule Details
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References
Bioactivity
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