Molecule

ID:114346

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₁N₅O
Molecular Mass
299.37084
Exact Mass
299.17461032
Charge
0
InChI
InChI=1S/C16H21N5O/c17-6-11-22-16-12-15(18-13-19-16)21-9-7-20(8-10-21)14-4-2-1-3-5-14/h1-5,12-13H,6-11,17H2
InChIKey
ZIVDNNFMEJKMGE-UHFFFAOYSA-N
Canonic Smiles
NCCOc1ncnc(c1)N1CCN(CC1)c1ccccc1
Isomeric Smiles
c1(N2CCN(CC2)c2ccccc2)cc(ncn1)OCCN
Calculated Properties
JChem
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-0.85663307
LogD (pH = 7.4)
0.275773
Log P
2.130279
Molar Refractivity
88.7395
Polarizability
32.933598
Polar Surface Area
67.51
Rotatable Bonds
5
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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