Molecule
ID:12679
General Information
Molecular Formula
C₈H₁₅NO₂
Molecular Mass
157.2102
Exact Mass
157.11027873
Charge
0
InChI
InChI=1S/C8H15NO2/c1-3-10-7-5-9-6-8-11-4-2/h3-4,9H,1-2,5-8H2
InChIKey
XYZOZJCEKYPOHC-UHFFFAOYSA-N
Canonic Smiles
C=COCCNCCOC=C
Isomeric Smiles
N(CCOC=C)CCOC=C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.3685832
LogD (pH = 7.4)
-0.9957365
Log P
0.72251934
Molar Refractivity
44.1648
Polarizability
17.891617
Polar Surface Area
30.49
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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