Molecule

ID:1346

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₅NO₂
Molecular Mass
323.4287
Exact Mass
323.18852905
Charge
0
InChI
InChI=1S/C21H25NO2/c1-18(23)24-21(20-10-6-3-7-11-20)13-16-22(17-14-21)15-12-19-8-4-2-5-9-19/h2-11H,12-17H2,1H3
InChIKey
BVURVTVDNWSNFN-UHFFFAOYSA-N
Canonic Smiles
CC(=O)OC1(CCN(CC1)CCc1ccccc1)c1ccccc1
Isomeric Smiles
O(C1(CCN(CC1)CCc1ccccc1)c1ccccc1)C(=O)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.3082284
LogD (pH = 7.4)
1.7766529
Log P
3.6107306
Molar Refractivity
96.7337
Polarizability
38.003803
Polar Surface Area
29.54
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.18
LOG S
-4.74
Solubility (Water)
5.92e-03 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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