Molecule

ID:100969

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₂O
Molecular Mass
218.29482
Exact Mass
218.14191321
Charge
0
InChI
InChI=1S/C13H18N2O/c1-15(2)7-6-10-9-14-13-5-4-11(16-3)8-12(10)13/h4-5,8-9,14H,6-7H2,1-3H3
InChIKey
ZSTKHSQDNIGFLM-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)c(CCN(C)C)c[nH]2
Isomeric Smiles
[nH]1cc(c2c1ccc(c2)OC)CCN(C)C
Calculated Properties
JChem
LogD (pH = 7.4)
-0.16
LogD (pH = 5.5)
-1.28
Log P
2.14
Rotatable Bonds
4
H Donor
1
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
9.73
Polar Surface Area
28.26
Polarizability
25.46
Molar Refractivity
66.91
LOG S
-2.03
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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