Molecule

ID:4003

General Information
Structure
MolImage
Molecular Formula
C₆H₁₃NO₂
Molecular Mass
131.17292
Exact Mass
131.09462866
Charge
0
InChI
InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1
InChIKey
LRQKBLKVPFOOQJ-YFKPBYRVSA-N
Canonic Smiles
CCCC[C@@H](C(=O)O)N
Isomeric Smiles
CCCC[C@H](N)C(=O)O
Calculated Properties
JChem
Acid pKa
2.787851
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.4290233
LogD (pH = 7.4)
-1.431352
Log P
-1.4286288
Molar Refractivity
34.2233
Polarizability
13.835553
Polar Surface Area
63.32
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.74
LOG S
-0.17
Solubility (Water)
8.91e+01 g/l
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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