Molecule

ID:73252

General Information
Structure
MolImage
Molecular Formula
C₈H₁₅NO₂
Molecular Mass
157.2102
Exact Mass
157.11027873
Charge
0
InChI
InChI=1S/C8H15NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-5,9H2,(H,10,11)/t6-,7-
InChIKey
GYDJEQRTZSCIOI-LJGSYFOKSA-N
Canonic Smiles
NC[C@@H]1CC[C@H](CC1)C(=O)O
Isomeric Smiles
C1C[C@@H](CC[C@H]1C(=O)O)CN
Calculated Properties
JChem
LogD (pH = 7.4)
-1.55
LogD (pH = 5.5)
-1.59
Log P
-1.55
Rotatable Bonds
2
H Donor
2
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
4.56
Polar Surface Area
63.32
Polarizability
17.28
Molar Refractivity
41.90
LOG S
-0.66
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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