Molecule

ID:135556

General Information
Structure
MolImage
Molecular Formula
C₄H₉NO₂
Molecular Mass
104.11241484
Exact Mass
104.06668337
Charge
0
InChI
InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1/i4+1
InChIKey
QWCKQJZIFLGMSD-AVODWXSXSA-N
Canonic Smiles
CC[C@H]([13C](=O)O)N
Isomeric Smiles
CC[C@H]([13C](=O)O)N
Calculated Properties
JChem
Acid pKa
2.615755
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.3183894
LogD (pH = 7.4)
-2.3208885
Log P
-2.3181498
Molar Refractivity
25.0213
Polarizability
10.177998
Polar Surface Area
63.32
Rotatable Bonds
2
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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