Molecule

ID:13496

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₆N₂O
Molecular Mass
180.24684
Exact Mass
180.12626314
Charge
0
InChI
InChI=1S/C10H16N2O/c1-9(11-7-4-8-13)10-5-2-3-6-12-10/h2-3,5-6,9,11,13H,4,7-8H2,1H3
InChIKey
VTPSDNLWUCEVFT-UHFFFAOYSA-N
Canonic Smiles
OCCCNC(c1ccccn1)C
Isomeric Smiles
c1cnc(cc1)C(NCCCO)C
Calculated Properties
JChem
Acid pKa
15.933808
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.3314304
LogD (pH = 7.4)
-0.6142586
Log P
0.33401608
Molar Refractivity
52.2785
Polarizability
20.780851
Polar Surface Area
45.15
Rotatable Bonds
5
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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