Molecule

ID:2560

General Information
Structure
MolImage
Molecular Formula
C₅H₁₃NO₂
Molecular Mass
119.16222
Exact Mass
119.09462866
Charge
0
InChI
InChI=1S/C5H13NO2/c1-4(7)5(2,8)3-6/h4,7-8H,3,6H2,1-2H3/t4-,5-/m0/s1
InChIKey
CNLUNMTZBAHKFI-WHFBIAKZSA-N
Canonic Smiles
CC([C@@H](O)C)(CN)O
Isomeric Smiles
C[C@H](O)C(C)(O)CN
Calculated Properties
JChem
Acid pKa
13.606099
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-4.2088327
LogD (pH = 7.4)
-3.09563
Log P
-1.2487441
Molar Refractivity
31.2306
Polarizability
12.719586
Polar Surface Area
66.48
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.93
LOG S
0.69
Solubility (Water)
5.85e+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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