Molecule

ID:684

General Information
Structure
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Molecular Formula
C₁₇H₂₂N₄O
Molecular Mass
298.38278
Exact Mass
298.17936134
Charge
0
InChI
InChI=1S/C17H22N4O/c1-14-13-16(15-5-3-2-4-6-15)19-20-17(14)18-7-8-21-9-11-22-12-10-21/h2-6,13H,7-12H2,1H3,(H,18,20)
InChIKey
LDMWSLGGVTVJPG-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(nnc1NCCN1CCOCC1)c1ccccc1
Isomeric Smiles
O1CCN(CC1)CCNc1nnc(cc1C)c1ccccc1
Calculated Properties
JChem
LogD (pH = 7.4)
2.16
LogD (pH = 5.5)
1.34
Log P
2.19
Rotatable Bonds
5
H Donor
1
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
6.28
Polar Surface Area
50.28
Polarizability
33.92
Molar Refractivity
91.17
LOG S
-3.11
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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