Molecule

ID:5645

General Information
Structure
Molecular Formula
C₁₆H₂₀N₄O
Molecular Mass
284.3562
Exact Mass
284.16371128
Charge
0
InChI
InChI=1S/C16H20N4O/c1-13-4-3-5-14(12-13)19-8-10-20(11-9-19)15-6-7-16(21-2)18-17-15/h3-7,12H,8-11H2,1-2H3
InChIKey
DDOAUTHWSCUHQA-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(nn1)N1CCN(CC1)c1cccc(c1)C
Isomeric Smiles
COc1nnc(cc1)N1CCN(CC1)c1cc(ccc1)C
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
3.1629465
LogD (pH = 7.4)
3.1667042
Log P
3.1667523
Molar Refractivity
86.873
Polarizability
31.340794
Polar Surface Area
41.49
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.91
LOG S
-2.77
Solubility (Water)
4.88e-01 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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