Molecule
ID:33413
General Information
Molecular Formula
C₁₀H₁₆N₂O
Molecular Mass
180.24684
Exact Mass
180.12626314
Charge
0
InChI
InChI=1S/C10H16N2O/c1-12(10(13)7-8-11)9-5-3-2-4-6-9/h9H,2-7H2,1H3
InChIKey
QWXZDXBIPFRDGO-UHFFFAOYSA-N
Canonic Smiles
CN(C(=O)CC#N)C1CCCCC1
Isomeric Smiles
C(=O)(N(C1CCCCC1)C)CC#N
Calculated Properties
JChem
Acid pKa
8.441935
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.166016
LogD (pH = 7.4)
1.1288061
Log P
1.1665117
Molar Refractivity
50.5969
Polarizability
19.475931
Polar Surface Area
44.1
Rotatable Bonds
2
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
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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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