Molecule

ID:4031

General Information
Structure
MolImage
Molecular Formula
C₆H₁₂N₂O
Molecular Mass
128.17228
Exact Mass
128.09496301
Charge
0
InChI
InChI=1S/C6H12N2O/c1-7-2-4-8(6-9)5-3-7/h6H,2-5H2,1H3
InChIKey
JQTMGOLZSBTZMS-UHFFFAOYSA-N
Canonic Smiles
O=CN1CCN(CC1)C
Isomeric Smiles
CN1CCN(CC1)C=O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
-2.5896013
LogD (pH = 7.4)
-1.0414451
Log P
-0.7845153
Molar Refractivity
35.8189
Polarizability
13.794192
Polar Surface Area
23.55
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.18
LOG S
0.74
Solubility (Water)
6.99e+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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