Molecule

ID:45342

General Information
Structure
Molecular Formula
C₁₅H₂₁N₃O
Molecular Mass
259.34674
Exact Mass
259.16846231
Charge
0
InChI
InChI=1S/C15H21N3O/c19-8-5-13-10-16-6-7-18(13)11-12-9-17-15-4-2-1-3-14(12)15/h1-4,9,13,16-17,19H,5-8,10-11H2
InChIKey
ILBFTINLKPCDMK-UHFFFAOYSA-N
Canonic Smiles
OCCC1CNCCN1Cc1c[nH]c2c1cccc2
Isomeric Smiles
c1(c[nH]c2c1cccc2)CN1C(CCO)CNCC1
Calculated Properties
JChem
Acid pKa
15.645579
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-2.4696355
LogD (pH = 7.4)
-1.040075
Log P
0.90710104
Molar Refractivity
77.2705
Polarizability
31.40904
Polar Surface Area
51.29
Rotatable Bonds
4
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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