Molecule

ID:3848

General Information
Structure
MolImage
Molecular Formula
C₆H₁₃NO₂
Molecular Mass
131.17292
Exact Mass
131.09462866
Charge
0
InChI
InChI=1S/C6H13NO2/c1-2-5(7)3-4-6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1
InChIKey
ROFNJLCLYMMXCT-YFKPBYRVSA-N
Canonic Smiles
CC[C@@H](CCC(=O)O)N
Isomeric Smiles
CC[C@H](N)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.699982
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.9975244
LogD (pH = 7.4)
-1.9462129
Log P
-1.9467086
Molar Refractivity
34.4006
Polarizability
13.835553
Polar Surface Area
63.32
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.88
LOG S
-0.09
Solubility (Water)
1.05e+02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation