Molecule

ID:129239

General Information
Structure
Molecular Formula
C₂₁H₂₆N₂O₃
Molecular Mass
354.44274
Exact Mass
354.1943427
Charge
0
InChI
InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15+,17+,18+,19+/m1/s1
InChIKey
BLGXFZZNTVWLAY-DIRVCLHFSA-N
Canonic Smiles
COC(=O)[C@@H]1[C@@H](O)CC[C@H]2[C@@H]1C[C@@H]1N(C2)CCc2c1[nH]c1c2cccc1
Isomeric Smiles
COC(=O)[C@H]1[C@H]2C[C@H]3c4c(CCN3C[C@H]2CC[C@@H]1O)c1ccccc1[nH]4
Calculated Properties
JChem
Acid pKa
14.676982
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.09948015
LogD (pH = 7.4)
1.7400687
Log P
2.0986583
Molar Refractivity
99.631
Polarizability
40.114906
Polar Surface Area
65.56
Rotatable Bonds
2
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
References
Bioactivity
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