Molecule

ID:50304

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄N₂O
Molecular Mass
166.22026
Exact Mass
166.11061308
Charge
0
InChI
InChI=1S/C9H14N2O/c1-7-6-9(12-11-7)8-2-4-10-5-3-8/h6,8,10H,2-5H2,1H3
InChIKey
AXVBDMPVKKHKEE-UHFFFAOYSA-N
Canonic Smiles
Cc1noc(c1)C1CCNCC1
Isomeric Smiles
c1(onc(c1)C)C1CCNCC1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.7924073
LogD (pH = 7.4)
-1.9610277
Log P
0.41627368
Molar Refractivity
47.467
Polarizability
18.00088
Polar Surface Area
38.06
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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