Molecule

ID:5484

General Information
Structure
Molecular Formula
C₂₀H₂₆N₂O₂
Molecular Mass
326.43264
Exact Mass
326.19942808
Charge
0
InChI
InChI=1S/C20H26N2O2/c1-14-5-4-6-15(11-14)17-13-22(10-9-18(17)21)16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17-18H,9-10,13,21H2,1-3H3/t17-,18-/m0/s1
InChIKey
DQJXBZGPJVSWFI-ROUUACIJSA-N
Canonic Smiles
COc1cc(ccc1OC)N1CC[C@@H]([C@@H](C1)c1cccc(c1)C)N
Isomeric Smiles
COc1ccc(cc1OC)N1C[C@H]([C@H](CC1)N)c1cccc(c1)C
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.07993871
LogD (pH = 7.4)
0.92424375
Log P
3.103674
Molar Refractivity
98.3474
Polarizability
37.801456
Polar Surface Area
47.72
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.62
LOG S
-3.76
Solubility (Water)
5.67e-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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