Molecule

ID:4909

General Information
Structure
Molecular Formula
C₁₈H₂₂N₂O₂
Molecular Mass
298.37948
Exact Mass
298.16812795
Charge
0
InChI
InChI=1S/C18H22N2O2/c21-18(16-7-9-19-10-8-16)15-3-5-17(6-4-15)22-14-13-20-11-1-2-12-20/h3-10,18,21H,1-2,11-14H2/t18-/m1/s1
InChIKey
QQRJWLDQBNAQCC-GOSISDBHSA-N
Canonic Smiles
O[C@@H](c1ccncc1)c1ccc(cc1)OCCN1CCCC1
Isomeric Smiles
c1cc(ccc1[C@@H](O)c1ccncc1)OCCN1CCCC1
Calculated Properties
JChem
Acid pKa
13.596673
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.2456977
LogD (pH = 7.4)
0.4627961
Log P
2.0392346
Molar Refractivity
87.0231
Polarizability
33.999954
Polar Surface Area
45.59
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.19
LOG S
-2.64
Solubility (Water)
6.82e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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