Molecule
ID:21571
General Information
Molecular Formula
C₁₀H₁₄N₂O
Molecular Mass
178.23096
Exact Mass
178.11061308
Charge
0
InChI
InChI=1S/C10H14N2O/c1-2-7-12-10(13)8-5-3-4-6-9(8)11/h3-6H,2,7,11H2,1H3,(H,12,13)
InChIKey
XFIFLMUVUBNJEY-UHFFFAOYSA-N
Canonic Smiles
CCCNC(=O)c1ccccc1N
Isomeric Smiles
c1(C(=O)NCCC)c(N)cccc1
Calculated Properties
JChem
Acid pKa
15.413275
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.7469224
LogD (pH = 7.4)
1.7479534
Log P
1.7479665
Molar Refractivity
54.0061
Polarizability
19.82323
Polar Surface Area
55.12
Rotatable Bonds
3
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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