Molecule

ID:688

General Information
Structure
Loading...
Molecular Formula
C₁₇H₂₀N₂O₂
Molecular Mass
284.3529
Exact Mass
284.15247789
Charge
0
InChI
InChI=1S/C17H20N2O2/c1-2-19(12-14-8-10-18-11-9-14)17(21)16(13-20)15-6-4-3-5-7-15/h3-11,16,20H,2,12-13H2,1H3
InChIKey
BGDKAVGWHJFAGW-UHFFFAOYSA-N
Canonic Smiles
CCN(C(=O)C(c1ccccc1)CO)Cc1ccncc1
Isomeric Smiles
O=C(N(Cc1ccncc1)CC)C(c1ccccc1)CO
Calculated Properties
JChem
Acid pKa
15.183162
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2676235
LogD (pH = 7.4)
1.3756077
Log P
1.3772274
Molar Refractivity
82.5347
Polarizability
31.894777
Polar Surface Area
53.43
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.42
LOG S
-2.88
Solubility (Water)
3.75e-01 g/l
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
Loading...
References
Loading...
Bioactivity
Loading...