Molecule

ID:1276

General Information
Structure
Molecular Formula
C₁₅H₂₁NO₂
Molecular Mass
247.33274
Exact Mass
247.15722892
Charge
0
InChI
InChI=1S/C15H21NO2/c1-3-14(17)18-15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3
InChIKey
BCQMRZRAWHNSBF-UHFFFAOYSA-N
Canonic Smiles
CCC(=O)OC1(CCN(CC1)C)c1ccccc1
Isomeric Smiles
O(C1(CCN(CC1)C)c1ccccc1)C(=O)CC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
-0.6458344
LogD (pH = 7.4)
1.0883346
Log P
2.2981322
Molar Refractivity
71.993
Polarizability
28.462584
Polar Surface Area
29.54
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.91
LOG S
-2.31
Solubility (Water)
1.22e+00 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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