Molecule

ID:114557

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₁N₅O
Molecular Mass
299.37084
Exact Mass
299.17461032
Charge
0
InChI
InChI=1S/C16H21N5O/c1-12-11-15(17)19-16(18-12)21-9-7-20(8-10-21)13-3-5-14(22-2)6-4-13/h3-6,11H,7-10H2,1-2H3,(H2,17,18,19)
InChIKey
WWRSSRARYYRUCR-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)N1CCN(CC1)c1nc(C)cc(n1)N
Isomeric Smiles
c1(nc(cc(n1)C)N)N1CCN(c2ccc(cc2)OC)CC1
Calculated Properties
JChem
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
0.5083144
LogD (pH = 7.4)
1.7396501
Log P
2.3140357
Molar Refractivity
89.7141
Polarizability
32.467167
Polar Surface Area
67.51
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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