Molecule

ID:91259

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄N₂O
Molecular Mass
178.23096
Exact Mass
178.11061308
Charge
0
InChI
InChI=1S/C10H14N2O/c13-10-3-1-2-9(8-10)12-6-4-11-5-7-12/h1-3,8,11,13H,4-7H2
InChIKey
AYGYICRITMSJOC-UHFFFAOYSA-N
Canonic Smiles
Oc1cccc(c1)N1CCNCC1
Isomeric Smiles
N1(c2cccc(c2)O)CCNCC1
Calculated Properties
JChem
Acid pKa
9.822622
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.7581316
LogD (pH = 7.4)
-0.23592632
Log P
0.9349631
Molar Refractivity
53.2229
Polarizability
20.235764
Polar Surface Area
35.5
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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