Molecule

ID:4911

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₂N₂O
Molecular Mass
282.38008
Exact Mass
282.17321333
Charge
0
InChI
InChI=1S/C18H22N2O/c1-2-5-15(6-3-1)13-20-16-8-10-18(11-9-16)21-14-17-7-4-12-19-17/h1-3,5-6,8-11,17,19-20H,4,7,12-14H2/t17-/m1/s1
InChIKey
HITMFLNAOQIZSN-QGZVFWFLSA-N
Canonic Smiles
C1CN[C@H](C1)COc1ccc(cc1)NCc1ccccc1
Isomeric Smiles
C1N[C@H](CC1)COc1ccc(cc1)NCc1ccccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.21308684
LogD (pH = 7.4)
0.21582527
Log P
3.113987
Molar Refractivity
87.2632
Polarizability
33.61838
Polar Surface Area
33.29
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.74
LOG S
-4.35
Solubility (Water)
1.26e-02 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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