Molecule

ID:42679

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₀N₂O
Molecular Mass
220.3107
Exact Mass
220.15756327
Charge
0
InChI
InChI=1S/C13H20N2O/c14-9-12-3-1-2-4-13(12)15-7-5-11(10-16)6-8-15/h1-4,11,16H,5-10,14H2
InChIKey
KXPYQPKQXZWYGM-UHFFFAOYSA-N
Canonic Smiles
OCC1CCN(CC1)c1ccccc1CN
Isomeric Smiles
N1(c2c(CN)cccc2)CCC(CC1)CO
Calculated Properties
JChem
Acid pKa
15.467152
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.9456117
LogD (pH = 7.4)
-0.6786756
Log P
0.9857184
Molar Refractivity
67.5023
Polarizability
25.77971
Polar Surface Area
49.49
Rotatable Bonds
3
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
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References
Bioactivity
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