Molecule

ID:1924

General Information
Structure
MolImage
Molecular Formula
C₅H₁₁NO₂
Molecular Mass
117.14634
Exact Mass
117.0789786
Charge
0
InChI
InChI=1S/C5H11NO2/c1-4(5(7)8)6(2)3/h4H,1-3H3,(H,7,8)/t4-/m1/s1
InChIKey
QCYOIFVBYZNUNW-SCSAIBSYSA-N
Canonic Smiles
C[C@H](C(=O)O)N(C)C
Isomeric Smiles
C[C@@H](N(C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
1.9615333
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.4928477
LogD (pH = 7.4)
-2.4937205
Log P
-2.4928033
Molar Refractivity
30.5666
Polarizability
12.004493
Polar Surface Area
40.54
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.92
LOG S
0.82
Solubility (Water)
7.74e+02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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