Molecule

ID:1643

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃NO
Molecular Mass
139.19492
Exact Mass
139.09971404
Charge
0
InChI
InChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3/t6-,7+
InChIKey
QQXLDOJGLXJCSE-KNVOCYPGSA-N
Canonic Smiles
CN1[C@@H]2CC[C@H]1CC(=O)C2
Isomeric Smiles
CN1[C@H]2CC[C@@H]1CC(=O)C2
Calculated Properties
JChem
Acid pKa
18.021843
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
-2.4376218
LogD (pH = 7.4)
-0.79235464
Log P
0.6984644
Molar Refractivity
39.3449
Polarizability
15.604945
Polar Surface Area
20.31
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.44
LOG S
0.59
Solubility (Water)
5.41e+02 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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