Molecule

ID:45347

General Information
Structure
Molecular Formula
C₁₂H₂₀N₂O₂
Molecular Mass
224.2994
Exact Mass
224.15247789
Charge
0
InChI
InChI=1S/C12H20N2O2/c1-10-2-3-12(16-10)9-14-6-5-13-8-11(14)4-7-15/h2-3,11,13,15H,4-9H2,1H3
InChIKey
YZNRNRPOGGRSQJ-UHFFFAOYSA-N
Canonic Smiles
OCCC1CNCCN1Cc1ccc(o1)C
Isomeric Smiles
N1(Cc2oc(cc2)C)C(CCO)CNCC1
Calculated Properties
JChem
Acid pKa
15.921755
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.0719404
LogD (pH = 7.4)
-1.6268742
Log P
0.06814699
Molar Refractivity
63.7246
Polarizability
24.789207
Polar Surface Area
48.64
Rotatable Bonds
4
Lipinski's Rule of Five
true
Provided by Chembridge
H Acceptors
4
H Donor
2
Log P
0.46
LOG S
-0.22
Polar Surface Area
48.64
Rotatable Bonds
4
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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